Information card for entry 1555211

Structure parameters

• Formula: C65 H65 Cl3 N4 O6 Zn
• Calculated formula: C65 H65 Cl3 N4 O6 Zn
• SMILES: [Zn]123(n4c5=C6c7[n]3c(=C3c8n2c(C(=c2[n]1c(C(=c4cc5)c1cc(ccc1OCCOc1ccc(cc61)C(C)(C)C)C(C)(C)C)cc2)c1cc(ccc1OCCOc1ccc(cc31)C(C)(C)C)C(C)(C)C)cc8)cc7)[O]=O.ClC(Cl)Cl
• Title of publication: Fixation of Zinc(II) Ion to Dioxygen in a Highly Deformed Porphyrin: Implications for the Oxygen Carrier Mechanism of Distorted Heme.
• Authors of publication: Zhou, Zaichun; Zhou, Xiaochun; Liu, Qiuhua; Zhang, Xi; Liu, Haomin
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 16
• Pages of publication: 4078 - 4081
• a: 18.5406 ± 0.0005 Å
• b: 18.5406 ± 0.0005 Å
• c: 21.1268 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7262.4 ± 0.4 ų
• Cell temperature: 115 ± 3 K
• Ambient diffraction temperature: 115 ± 3 K
• Number of distinct elements: 6
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.1261
• Residual factor for significantly intense reflections: 0.0929
• Weighted residual factors for significantly intense reflections: 0.2435
• Weighted residual factors for all reflections included in the refinement: 0.273
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No