Information card for entry 1554040

Structure parameters

• Formula: C59 H56 Co N6 O7
• Calculated formula: C59 H56 Co N6 O7
• SMILES: c12ccc3=C4c5ccc6n5[Co]5([n]13)(n1c(=C6c3ccc(cc3)N(=O)=O)ccc1=C(c1[n]5c(cc1)=C2c1ccc(cc1)N(=O)=O)c1c(OCCCCCCOc2c4cc(cc2)C(C)(C)C)ccc(c1)C(C)(C)C)[OH]C
• 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: 15.633 ± 0.003 Å
• b: 16.027 ± 0.003 Å
• c: 16.146 ± 0.003 Å
• α: 61.61 ± 0.03°
• β: 63.25 ± 0.03°
• γ: 63.09 ± 0.03°
• Cell volume: 3027.9 ± 1.5 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: 0.1289
• Residual factor for significantly intense reflections: 0.1041
• Weighted residual factors for significantly intense reflections: 0.2522
• Weighted residual factors for all reflections included in the refinement: 0.2646
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No