Inorganic Solid Phases

C3H9N8O6.50 ([NH4]4[C3N6O6]2[H2O]) Crystal Structure

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General Information

  • Phase Label(s): [NH4]4[C3N6O6]2[H2O]
  • Structure Class(es): –
  • Classification by Properties: –
  • Mineral Name(s): –
  • Pearson Symbol: mS140
  • Space Group: 15
  • Phase Prototype: [NH4]4[C3N6O6]2[H2O]
  • Measurement Detail(s): automatic diffractometer; Bruker AXS SMART APEX II (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of structural parameters), T = 293(2) K (determination of structural parameters)
  • Phase Class(es): –
  • Compound Class(es): nitramino-dinitro-pyrazolate, hydrate
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement on F2; 187 variables; 1873 reflections; I > 2σ(I), R = 0.0311; wR = 0.0802
  • Sample Detail(s): sample prepared from 4-nitramino-3,5-dinitropyrazole, NH3, chemical analysis; 13.50 wt.% C, 3.36 wt.% H, 42.76 wt.% N, single crystal, 0.46×0.48×0.57 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: [NH4]4[C3N6O6]2[H2O]
  • Alphabetic Formula: [C3N6O6]2[H2O][NH4]4
  • Published Formula: C3H9N8O6.50
  • Refined Formula: C6H18N16O13
  • Wyckoff Sequence: 15,f17e
  • Z Formula Units: 4
  • Density: ρ = 1.74 Mg·m−3
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Crystallographic Data

Cell Parameters

Published Data
Standardized Data
Unit Cell
Niggli-Reduced Cell
Space Group
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.

Published

Site
Element
Wyckoff Symbol
Symmetry
X
Y
Z
Occupation

Displacement Parameters

Isotropic

Site
Published
U [nm2]
Type
Computed
Beq [nm2]

Anisotropic

Site
U11 [nm2]
U22 [nm2]
U33 [nm2]
U12 [nm2]
U13 [nm2]
U23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1022265

  • 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.

    Data generated pre-2002: © Springer & MPDS & NIMS; post-2001: © Springer & MPDS

    All Rights Reserved. Version 2016.10.

    Project Coordinator: Shuichi Iwata

    Section-Editor: Karin Cenzual (Crystal Structures)

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