Information card for entry 4343415

Structure parameters

• Common name: [K.18-Crown][Fe(TPP)(CN)2]
• Formula: C61 H57 Cl6 Fe K N6 O6
• Calculated formula: C61 H57 Cl6 Fe K N6 O6
• Title of publication: Bis(cyano) Iron(III) Porphyrinates: What Is the Ground State?
• Authors of publication: Li, Jianfeng; Noll, Bruce C.; Schulz, Charles E.; Scheidt, W. Robert
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 13
• Pages of publication: 6472 - 6485
• a: 12.981 ± 0.0006 Å
• b: 19.2098 ± 0.0009 Å
• c: 24.3751 ± 0.0012 Å
• α: 90°
• β: 99.583 ± 0.002°
• γ: 90°
• Cell volume: 5993.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0953
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1531
• Weighted residual factors for all reflections included in the refinement: 0.1776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No