Information card for entry 4343419

Structure parameters

• Formula: C70 H76 Cl4 Fe K N8 O6
• Calculated formula: C70 H76 Cl4 Fe K N8 O6
• SMILES: N#C[Fe]123([n]4c5=C(c6ccc(C)cc6)c6n3c(cc6)C(=c3[n]1c(cc3)C(=c1n2c(=C(c2ccc(C)cc2)c4cc5)cc1)c1ccc(C)cc1)c1ccc(C)cc1)C#N.[K]1234567[N]89CC[O]1CC[O]2CC[N]3(CC[O]4CC[O]5CC8)CC[O]6CC[O]7CC9.C(Cl)Cl.C(Cl)Cl
• 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: 31.8765 ± 0.0012 Å
• b: 16.4605 ± 0.0006 Å
• c: 13.7573 ± 0.0005 Å
• α: 90°
• β: 105.612 ± 0.002°
• γ: 90°
• Cell volume: 6952.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0904
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1545
• Weighted residual factors for all reflections included in the refinement: 0.1793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No