Inorganic Solid Phases

DHT(H2TNPG)2·2H2O: DHT= dihydrazino-s-tetrazine, TNPG = trinitrophloroglucinol; C14H16N14O20 (H4[C2N8H8][C6N3O9]2[H2O]2, T = 153(2) K) Crystal Structure

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General Information

  • Phase Label(s): H4[C2N8H8][C6N3O9]2[H2O]2
  • Structure Class(es): –
  • Classification by Properties: –
  • Mineral Name(s): –
  • Pearson Symbol: aP48
  • Space Group: 2
  • Phase Prototype: H4[C2N8H8][C6N3O9]2[H2O]2
  • Measurement Detail(s): automatic diffractometer; 1744 (determination of cell parameters), automatic diffractometer; Bruker AXS SMART (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 153(2) K (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): trinitro-phloroglucinolate, hydrate
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement on F2; 241 variables; 2111 reflections; I > 2σ(I), R = 0.0521; wR = 0.0997
  • Sample Detail(s): sample prepared from nitrophenol, 3,6-dihydrazino-s-tetrazine, chemical analysis; 24.05 % C, 2.33 % H, 28.09 % N, single crystal (determination of cell parameters), single crystal, 0.07×0.14×0.24 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: H4[C2N8H8][C6N3O9]2[H2O]2
  • Alphabetic Formula: [C2N8H8][C6N3O9]2H4[H2O]2
  • Published Formula: DHT(H2TNPG)2·2H2O: DHT= dihydrazino-s-tetrazine, TNPG = trinitrophloroglucinol; C14H16N14O20
  • Refined Formula: C14H16N14O20
  • Wyckoff Sequence: 2,i24
  • Z Formula Units: 1
  • Density: ρ = 1.86 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_1934524

  • 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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