Information card for entry 4022067

Structure parameters

• Chemical name: (9-BBN)25
• Formula: C46 H68 B2 N4 O3 Si
• Calculated formula: C46 H68 B2 N4 O3 Si
• SMILES: c12ccc(C3c4cccn4[B]4([n]5c3n(cc5)COCC[Si](C)(C)C)C3CCCC4CCC3)n1[B]1(C3CCCC1CCC3)[O]=C2c1ccc(cc1)C.O(CC)CC
• Title of publication: Masked Imidazolyl-Dipyrromethanes in the Synthesis of Imidazole-Substituted Porphyrins
• Authors of publication: Jayeeta Bhaumik; Zhen Yao; K. Eszter Borbas; Masahiko Taniguchi; Jonathan S. Lindsey
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 8807 - 8817
• a: 11.175 ± 0.0009 Å
• b: 13.0823 ± 0.001 Å
• c: 16.1471 ± 0.0012 Å
• α: 78.82 ± 0.003°
• β: 71.278 ± 0.003°
• γ: 85.826 ± 0.003°
• Cell volume: 2193.1 ± 0.3 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.102
• Residual factor for significantly intense reflections: 0.082
• Weighted residual factors for all reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 2.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No