Inorganic Solid Phases

K+·C8HN4O2 (K[C8N3O2NH]) Crystal Structure

General Information

  • Phase Label(s): K[C8N3O2NH]
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: mP60
  • Space Group: 14
  • Phase Prototype: K[C8N3O2NH]
  • Measurement Detail(s): automatic diffractometer; 23 (determination of cell parameters), automatic diffractometer; Enraf-Nonius CAD4 (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters), T = 293(2) K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): cyano-dicyanomethylene-oxo-pyrrololate-H
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement on F2; 141 variables; 1935 reflections; I > 2σ(I), R = 0.037; wR = 0.089
  • Sample Detail(s): sample prepared from 4,13-dioxo-5,12-dioxadispiro[2.2.5.2]tridecane-1,1,2,2-tetracarbonitrile, KI, single crystal (determination of cell parameters), single crystal, 0.10×0.15×0.20 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: K[C8N3O2NH]
  • Alphabetic Formula: [C8N3O2NH]K
  • Published Formula: K+·C8HN4O2
  • Refined Formula: C8HKN4O2
  • Wyckoff Sequence: 14,e15
  • Z Formula Units: 4
  • Density: ρ = 1.77 Mg·m−3

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_1022858

  • 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)

  • Cite this content

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