Information card for entry 8106545

Structure parameters

• Formula: C67 H47 N7 O3 Zn
• Calculated formula: C67 H47 N7 O3 Zn
• SMILES: [Zn]123([n]4c5=C(c6n1c(C(=c1[n]2c(C(=c2n3c(=C(c4cc5)c3ccccc3)cc2)c2c3ccccc3ccc2O)cc1)c1ccc(O)cc1)cc6)c1c(O)ccc2ccccc12)[n]1ccccc1.n1ccccc1.c1ccccn1
• Title of publication: Crystal structure of (5,15-cis-bis(2-hydroxy-1-naphthyl)-10-phenyl-20-(4-hydroxyphenyl)-porphyrinato)-(pyridine)-zinc(ii) pyridine solvate, C67H47N7O3Zn
• Authors of publication: Liguo, Yang; Xin, Wang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 3
• Pages of publication: 387 - 389
• a: 11.8802 ± 0.0004 Å
• b: 20.2309 ± 0.0006 Å
• c: 22.3328 ± 0.0006 Å
• α: 90°
• β: 101.649 ± 0.003°
• γ: 90°
• Cell volume: 5257.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1085
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1433
• Weighted residual factors for all reflections included in the refinement: 0.1588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No