Information card for entry 7216010

Structure parameters

• Formula: C23 H13 Cl2 N O
• Calculated formula: C23 H13 Cl2 N O
• SMILES: Clc1c(O)c(/C=N/c2c3ccc4cccc5ccc(cc2)c3c45)cc(Cl)c1
• Title of publication: Photoreversible solid state negative photochromism of N-(3,5-dichlorosalicylidene)-1-aminopyrene
• Authors of publication: Safin, Damir A.; Bolte, Michael; Garcia, Yann
• Journal of publication: CrystEngComm
• Year of publication: 2014
• a: 7.874 ± 0.0013 Å
• b: 8.367 ± 0.0014 Å
• c: 13.195 ± 0.002 Å
• α: 91.615 ± 0.014°
• β: 103.438 ± 0.013°
• γ: 90.08 ± 0.014°
• Cell volume: 845.1 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0613
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.1249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No