Structure 1548815

1548814 << 1548815 >> 1548816
Original COD entry Download CIF Download DOT

Citation: Zhao, Qing; Kulik, Heather J. (2018). Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U.. Journal of chemical theory and computation, , pp. -.

Formula: C2 H2 Fe N4

Chemical name: Iron(II) bis(carbodiimide)

Cell parameters:

  • a = 6.6655(7) Å
  • b = 8.7923(8) Å
  • c = 3.3304(3) Å
  • α = 90.°
  • β = 90.°
  • γ = 90.°

List type: noninterleaving

List: 3D

Combined 3D structure and graph

span 1 {1 1 1}
Ctrl-click to select multiple nodes

JSmol combined CIF view

Linear Graph Knot

Molecules

CIF datablock 0, entity 1 of 1

Basis: (1;0;0 0;1;0 0;0;1)

Dimensionality: 3

Formula: C4 H4 Fe2 N8 (C2 H2 Fe N4)

Multiplicity: 1

Coordination sequences:

  • 1, 3, 10, 17, 22, 38, 58, 90, 94, 131
  • 2, 4, 14, 27, 28, 46, 82, 123, 106, 146
  • 2, 6, 14, 22, 35, 52, 85, 94, 136, 148
  • 4, 10, 17, 22, 38, 58, 90, 94, 131, 154
  • 6, 12, 14, 24, 46, 74, 70, 98, 134, 200
span 1 {1 1 1}