Information card for entry 1515721

Structure parameters

• Formula: C13 H17 Cl F N O2.5
• Calculated formula: C13 H17 Cl F N O2.5
• SMILES: [Cl-].Fc1ccc(/C=C/c2cc[nH+]cc2)cc1.O.O.O
• Title of publication: Photodimerization of HCl salts of azastilbenes in the solid state.
• Authors of publication: Mondal, Barnali; Captain, Burjor; Ramamurthy, V.
• Journal of publication: Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
• Year of publication: 2011
• Journal volume: 10
• Journal issue: 6
• Pages of publication: 891 - 894
• a: 7.0809 ± 0.0004 Å
• b: 9.6992 ± 0.0006 Å
• c: 22.3919 ± 0.0014 Å
• α: 90°
• β: 98.417 ± 0.001°
• γ: 90°
• Cell volume: 1521.29 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.122
• Residual factor for significantly intense reflections: 0.1094
• Weighted residual factors for significantly intense reflections: 0.3589
• Weighted residual factors for all reflections included in the refinement: 0.3869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.717
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No