Information card for entry 2105129

Structure parameters

• Formula: C13 H10 Cl N O
• Calculated formula: C13 H10 Cl N O
• SMILES: Clc1c(/N=C/c2c(O)cccc2)cccc1
• 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: 4.6868 ± 0.0001 Å
• b: 18.9497 ± 0.0004 Å
• c: 12.8231 ± 0.0002 Å
• α: 90°
• β: 105.968 ± 0.001°
• γ: 90°
• Cell volume: 1094.92 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0646
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.165
• Weighted residual factors for all reflections included in the refinement: 0.1698
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No