Information card for entry 1554042

Structure parameters

• Formula: C57 H49 Cl3 Co N6 O6
• Calculated formula: C57 H49 Cl3 Co N6 O6
• 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: 18.9824 ± 0.0005 Å
• b: 21.2118 ± 0.0005 Å
• c: 28.7759 ± 0.0007 Å
• α: 73.804 ± 0.002°
• β: 74.979 ± 0.002°
• γ: 67.777 ± 0.002°
• Cell volume: 10145.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1397
• Residual factor for significantly intense reflections: 0.1105
• Weighted residual factors for significantly intense reflections: 0.2802
• Weighted residual factors for all reflections included in the refinement: 0.2974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No