Information card for entry 2016509

Structure parameters

• Chemical name: 5,10,15,20-tetrakis(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)porphyrin nitrobenzene clathrate
• Formula: C76 H76 B4 N6 O12
• Calculated formula: C76 H76 B4 N6 O12
• Title of publication: Borylated porphyrins: 5,10,15,20-tetrakis(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)porphyrin nitrobenzene disolvate
• Authors of publication: Muniappan, Sankar; Lipstman, Sophia; Goldberg, Israel
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 3
• Pages of publication: o177 - o179
• a: 18.6511 ± 0.0007 Å
• b: 9.2969 ± 0.0003 Å
• c: 20.7606 ± 0.0009 Å
• α: 90°
• β: 110.102 ± 0.0013°
• γ: 90°
• Cell volume: 3380.5 ± 0.2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.1488
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1419
• Weighted residual factors for all reflections included in the refinement: 0.1789
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes