Information card for entry 1554041

Structure parameters

• Formula: C58 H54 Co N6 O7
• Calculated formula: C58 H54 Co N6 O7
• SMILES: C1(=c2ccc3C4=c5ccc6n5[Co]5([n]23)([n]2c(C=6c3ccc(N(=O)=O)cc3)ccc2=C(c2n5c1cc2)c1cc(ccc1OCCCCCOc1c4cc(cc1)C(C)(C)C)C(C)(C)C)[OH]C)c1ccc(cc1)N(=O)=O
• Title of publication: Fine-Tuning of Electronic Structure of Cobalt(II) Ion in Nonplanar Porphyrins and Tracking of a Cross-Hybrid Stage: Implications for the Distortion of Natural Tetrapyrrole Macrocycles.
• Authors of publication: Liu, Qiuhua; Zhang, Xi; Zeng, Wennan; Wang, Jianxiu; Zhou, Zaichun
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2015
• Journal volume: 119
• Journal issue: 44
• Pages of publication: 14102 - 14110
• a: 14.149 ± 0.003 Å
• b: 16.352 ± 0.003 Å
• c: 16.598 ± 0.003 Å
• α: 60.98 ± 0.03°
• β: 85.09 ± 0.03°
• γ: 65.72 ± 0.03°
• Cell volume: 3029.6 ± 1.7 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1573
• Residual factor for significantly intense reflections: 0.115
• Weighted residual factors for significantly intense reflections: 0.2786
• Weighted residual factors for all reflections included in the refinement: 0.3013
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No