Inorganic Solid Phases

C3H5N9O3; C3H3N9O2·H2O, 3-amino-6-(1H-tetrazol-5-yl)-1,2,4,5-tetrazine-2,4-di-N-oxide monohydrate ([C3N9O2H3][H2O], T = 150 K) Crystal Structure

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General Information

  • Phase Label(s): [C3N9O2H3][H2O]
  • Structure Class(es): –
  • Classification by Properties: –
  • Mineral Name(s): –
  • Pearson Symbol: mP60
  • Space Group: 14
  • Phase Prototype: [C3N9O2H3][H2O]
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS APEX II (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 150 K (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): hydrate
  • Interpretation Detail(s): complete structure determined, least-squares refinement; 2283 reflections, R = 0.0512; wR = 0.0990
  • Sample Detail(s): chemical analysis; 44.4 wt.% C, 31.7 wt.% H, 23.9 wt.% N, single crystal (determination of cell parameters), single crystal, 0.038×0.162×0.482 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: [C3N9O2H3][H2O]
  • Alphabetic Formula: [C3N9O2H3][H2O]
  • Published Formula: C3H5N9O3; C3H3N9O2·H2O, 3-amino-6-(1H-tetrazol-5-yl)-1,2,4,5-tetrazine-2,4-di-N-oxide monohydrate
  • Refined Formula: C3H5N9O3
  • Wyckoff Sequence: 14,e15
  • Z Formula Units: 4
  • Density: ρ = 1.77 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_1237529

  • 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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