Information card for entry 2105124

Structure parameters

• Formula: C21 H26 Br N O
• Calculated formula: C21 H26 Br N O
• SMILES: Brc1cccc(/N=C/c2c(O)c(cc(c2)C(C)(C)C)C(C)(C)C)c1
• 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: 10.7505 ± 0.0006 Å
• b: 11.5008 ± 0.0007 Å
• c: 16.3284 ± 0.0008 Å
• α: 87.959 ± 0.001°
• β: 83.166 ± 0.002°
• γ: 89.536 ± 0.002°
• Cell volume: 2003.2 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1102
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1425
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No