Information card for entry 2105127

Structure parameters

• Formula: C21 H27 N O
• Calculated formula: C21 H27 N O
• SMILES: Oc1c(cc(cc1C(C)(C)C)C(C)(C)C)/C=N/c1ccccc1
• 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: 12.4043 ± 0.0006 Å
• b: 8.9918 ± 0.0005 Å
• c: 16.6903 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1861.59 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No