Inorganic Solid Phases

C₆N₇(NH₂)₃·1.98H₂O ([C₆N₁₀H₆][H₂O]₂, T = 173(2) K) Crystal Structure

Get Access CIF Download help (pdf)

Content available to subscribers
To view content, please Log in, contact your Springer representative, or get a free trial

General Information

Phase Label(s): [C₆N₁₀H₆][H₂O]₂
Structure Class(es): –
Classification by Properties: –
Mineral Name(s): –
Pearson Symbol: hR342
Space Group: 167
Phase Prototype: [C₆N₁₀H₆][H₂O]_1.98
Measurement Detail(s): automatic diffractometer; 2421 (determination of cell parameters), automatic diffractometer; Enraf-Nonius CAD4F (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 173(2) K (determination of cell and structural parameters)
Phase Class(es): –
Compound Class(es): hydrate
Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement on F²; 109 variables; 769 reflections; I > 2σ(I), R = 0.0624; wR = 0.1633
Sample Detail(s): sample prepared from C₆N₇[NH₂]₃, HCl, single crystal (determination of cell parameters), single crystal, 0.02×0.04×0.24 mm³ (determination of structural parameters)

Substance Summary

Standard Formula: [C₆N₁₀H₆][H₂O]_1.98
Alphabetic Formula: C₆[H₂O]_1.98N₇[NH₂]₃
Published Formula: C₆N₇(NH₂)₃·1.98H₂O
Refined Formula: C₆H_9.98N₁₀O_1.98
Wyckoff Sequence: 167,f⁷e⁵
Z Formula Units: 18
Density: ρ = 1.59 Mg·m⁻³

View 3D Interactive Structure

Cite this page

Citation

Crystallographic Data

Cell Parameters

	Published Data	Standardized Data
	Published Data	Unit Cell	Niggli-Reduced Cell
Space Group	Content available to subscribers To view content, please Log in, contact your Springer representative, or get a free trial
a
b
c
α
β
γ
a/b
b/c
c/a
V

Atom Coordinates

Standardized

Site	Element	Wyckoff Symbol	Symmetry	X	Y	Z	Occupation	Co-ord. No.	Atomic Env.
Content available to subscribers To view content, please Log in, contact your Springer representative, or get a free trial

Published

Site	Element	Wyckoff Symbol	Symmetry	X	Y	Z	Occupation
Content available to subscribers To view content, please Log in, contact your Springer representative, or get a free trial

Displacement Parameters

Isotropic

Site	Published U [nm²]	Type	Computed B_eq [nm²]
Content available to subscribers To view content, please Log in, contact your Springer representative, or get a free trial

Anisotropic

Site	U₁₁ [nm²]	U₂₂ [nm²]	U₃₃ [nm²]	U₁₂ [nm²]	U₁₃ [nm²]	U₂₃ [nm²]
Content available to subscribers To view content, please Log in, contact your Springer representative, or get a free trial

Experimental Details

Content available to subscribers
To view content, please Log in, contact your Springer representative, or get a free trial

Reference

Content available to subscribers
To view content, please Log in, contact your Springer representative, or get a free trial

3D Interactive Structure

Content available to subscribers
To view content, please Log in, contact your Springer representative, or get a free trial

About this content

Database name

PAULING FILE Multinaries Edition – 2012

Dataset ID

sd_1022275

Copyright

©Springer & Material Phases Data System (MPDS), Switzerland & National Institute for Materials Science (NIMS), Japan, 2016

Chief Editor

Pierre Villars, Material Phases Data System (MPDS), CH-6354 Vitznau, Switzerland

villars.mpds@bluewin.ch

Credits

SpringerMaterials Release 2016.

Project Coordinator: Shuichi Iwata

Section-Editor: Karin Cenzual (Crystal Structures)

Cite this content

Pierre Villars (Chief Editor), PAULING FILE in: Inorganic Solid Phases, SpringerMaterials (online database), Springer, Heidelberg (ed.) SpringerMaterials C6N7(NH2)3·1.98H2O ([C6N10H6][H2O]2, T = 173(2) K) Crystal Structure sd_1022275 (Springer-Verlag GmbH, Heidelberg, © 2016)

Download this citation

Citation copied