Information card for entry 7108132

Structure parameters

• Formula: C14 H20 B N3 O4
• Calculated formula: C14 H20 B N3 O4
• SMILES: O1B(OC(C1(C)C)(C)C)c1ccc(NC(=O)NC(=O)N)cc1
• Title of publication: In situ reversible conversion of porphyrin aggregate morphology
• Authors of publication: Ming-Cheng Kuo; Hsiao-Fan Chen; Jing-Jong Shyue; Dario M. Bassani; Ken-Tsung Wong
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 8051
• a: 19.8063 ± 0.0006 Å
• b: 7.1749 ± 0.0003 Å
• c: 22.0931 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3139.6 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1423
• Weighted residual factors for all reflections included in the refinement: 0.1564
• Goodness-of-fit parameter for all reflections included in the refinement: 0.87
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No