Information card for entry 4114736

Structure parameters

• Chemical name: 5,10,15,20-tetraphenyl-para-benziporphyrin dication dichloride dichloromethane disolvate monohydrate
• Formula: C47.8 H36.6 Cl5.9 N3 O0.9
• Calculated formula: C47.823 H36.646 Cl5.922 N3 O0.862
• Title of publication: Tetraphenyl-p-benziporphyrin: A Carbaporphyrinoid with Two Linked Carbon Atoms in the Coordination Core
• Authors of publication: Marcin Stępień; Lechosław Latos-Grażyński
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 3838 - 3839
• a: 18.669 ± 0.001 Å
• b: 15.602 ± 0.001 Å
• c: 14.583 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4247.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0649
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1299
• Weighted residual factors for all reflections included in the refinement: 0.1362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No