Information card for entry 2105126

Structure parameters

• Formula: C21.05 H26.14 Br N O
• Calculated formula: C21.048 H26.144 Br N O
• SMILES: Brc1ccc(cc1)/N=C/c1cc(cc(c1O)C(C)(C)C)C(C)(C)C
• Title of publication: Relation between photochromic properties and molecular structures in salicylideneaniline crystals
• Authors of publication: Johmoto, Kohei; Ishida, Takashi; Sekine, Akiko; Uekusa, Hidehiro; Ohashi, Yuji
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: 297 - 304
• a: 18.0699 ± 0.0014 Å
• b: 10.5997 ± 0.001 Å
• c: 10.3838 ± 0.0009 Å
• α: 90°
• β: 92.858 ± 0.002°
• γ: 90°
• Cell volume: 1986.4 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1655
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1466
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No