Information card for entry 1548815

Structure parameters

• Chemical name: Iron(II) bis(carbodiimide)
• Formula: C2 H2 Fe N4
• Calculated formula: C2 H2 Fe N4
• Title of publication: Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U.
• Authors of publication: Zhao, Qing; Kulik, Heather J.
• Journal of publication: Journal of chemical theory and computation
• Year of publication: 2018
• a: 6.6655 ± 0.0007 Å
• b: 8.7923 ± 0.0008 Å
• c: 3.3304 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 195.18 ± 0.03 ų
• Cell temperature: 293 K
• Number of distinct elements: 4
• Space group number: 58
• Hermann-Mauguin space group symbol: P n n m
• Hall space group symbol: -P 2 2n
• Residual factor for all reflections: 0.009
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No