Information card for entry 4343416

Structure parameters

• Common name: [Fe(TPP)(CN)2][K(222)]
• Formula: C64 H64 Fe K N8 O6
• Calculated formula: C64 H64 Fe K N8 O6
• SMILES: c1(ccccc1)C1=c2ccc3=C(c4ccccc4)c4[n]5[Fe]6([n]7c(=C(c8ccccc8)c8n6c(cc8)C(=c5cc4)c4ccccc4)ccc17)(C#N)(n23)C#N.[K]1234567[N]89CC[O]1CC[O]2CC[N]3(CC[O]4CC[O]5CC9)CC[O]6CC[O]7CC8
• 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: 20.678 ± 0.0007 Å
• b: 13.5854 ± 0.0005 Å
• c: 21.9944 ± 0.0011 Å
• α: 90°
• β: 112.213 ± 0.001°
• γ: 90°
• Cell volume: 5720.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.1002
• 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: No
• Has Fobs: No