Information card for entry 7011681

Structure parameters

• Formula: C52 H33 Cl4 Fe N6 O3
• Calculated formula: C52 H33 Cl4 Fe N6 O3
• SMILES: [Fe]123(Cl)[n]4c5C(=c6n1c(=C(c1[n]2c(cc1)=C(c1n(c(cc1)C(=c4cc5)c1ccccc1)N3C(=O)c1ccc(N(=O)=O)cc1)c1ccccc1)c1ccccc1)cc6)c1ccccc1.ClC(Cl)Cl
• Title of publication: Chloro(N-p-nitrobenzoylimido-meso-tetraphenylporphyrinato)iron(iii): a high-spin complex
• Authors of publication: Chen, Ching-Huei; Lee, Yu-Yi; Liau, Bing-Chuang; Elango, Shanmugham; Chen, Jyh-Horung; Hsieh, Hsi-Ying; Liao, Feng-Ling; Wang, Sue-Lein; Hwang, Lian-Pin
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2002
• Journal issue: 15
• Pages of publication: 3001 - 3006
• a: 10.027 ± 0.0011 Å
• b: 17.2766 ± 0.0018 Å
• c: 26.645 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4615.8 ± 0.9 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1331
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1321
• Goodness-of-fit parameter for all reflections included in the refinement: 0.866
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No