Information card for entry 2239970

Structure parameters

• Chemical name: 5,10,15-Triphenyl-20-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)porphyrin
• Formula: C44 H37 B N4 O2
• Calculated formula: C44 H37 B N4 O2
• SMILES: c12=C(c3nc(=C(c4ccc(C(=c5ccc(n5)C(=c(cc1)[nH]2)B1OC(C(C)(C)O1)(C)C)c1ccccc1)[nH]4)c1ccccc1)cc3)c1ccccc1
• Title of publication: Crystal structure of 5,10,15-triphenyl-20-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)porphyrin
• Authors of publication: Senge, Mathias O.; Eckhardt, Hans-Georg
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 10
• Pages of publication: o1085 - o1086
• a: 13.0758 ± 0.0005 Å
• b: 10.5245 ± 0.0004 Å
• c: 27.1358 ± 0.001 Å
• α: 90°
• β: 110.353 ± 0.002°
• γ: 90°
• Cell volume: 3501.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0422
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes