Information card for entry 1555214

Structure parameters

• Formula: C67 H71 N4 O5 Zn
• Calculated formula: C67 H72 N4 O5 Zn
• SMILES: c12ccc3=C4c5ccc6n5[Zn]5([n]13)([OH]C)n1c(=C2c2c(OCCCOc3ccc(cc43)C(C)(C)C)ccc(C(C)(C)C)c2)ccc1=C1c2cc(C(C)(C)C)ccc2OCCCOc2ccc(C(C)(C)C)cc2C6=c2ccc1[n]52
• 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: 16.9996 ± 0.0005 Å
• b: 24.3355 ± 0.0006 Å
• c: 32.7331 ± 0.0008 Å
• α: 89.3681 ± 0.0019°
• β: 83.194 ± 0.002°
• γ: 89.522 ± 0.002°
• Cell volume: 13444.9 ± 0.6 ų
• Cell temperature: 115 ± 4 K
• Ambient diffraction temperature: 115 ± 4 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: 0.1144
• Residual factor for significantly intense reflections: 0.0831
• Weighted residual factors for significantly intense reflections: 0.2249
• Weighted residual factors for all reflections included in the refinement: 0.2456
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No