Information card for entry 2105123

Structure parameters

• Formula: C22 H29 N O2
• Calculated formula: C22 H29 N O2
• SMILES: COc1cccc(c1)/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: 10.814 ± 0.002 Å
• b: 12.011 ± 0.002 Å
• c: 15.727 ± 0.003 Å
• α: 89.25 ± 0.03°
• β: 81.21 ± 0.03°
• γ: 89.97 ± 0.03°
• Cell volume: 2018.6 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0909
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 0.921
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No