Information card for entry 4506633

Structure parameters

• Formula: C16 H17 N5 O3 S
• Calculated formula: C16 H17 N5 O3 S
• SMILES: Oc1c(cccc1)/C=N/c1cc(ccc1)C(=O)[O-].S=C(N)NC(=[NH2+])N
• Title of publication: Photochromism Control of Salicylideneaniline Derivatives by Acid‒Base Co-Crystallization
• Authors of publication: Johmoto, Kohei; Sekine, Akiko; Uekusa, Hidehiro
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 4779
• a: 23.3532 ± 0.0005 Å
• b: 5.58131 ± 0.00012 Å
• c: 13.0587 ± 0.0003 Å
• α: 90°
• β: 93.4884 ± 0.0012°
• γ: 90°
• Cell volume: 1698.94 ± 0.06 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: 0.0924
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1835
• Weighted residual factors for all reflections included in the refinement: 0.2083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No