Information card for entry 1517216

Structure parameters

• Formula: C14 H15 Br Cl N O
• Calculated formula: C14 H15 Br Cl N O
• Title of publication: Role of hydrogen bonds in molecular packing of photoreactive crystals: templating photodimerization of protonated stilbazoles in crystalline state with a combination of water molecules and chloride ions.
• Authors of publication: Mondal, Barnali; Zhang, Tingting; Prabhakar, Rajeev; 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: 2014
• Journal volume: 13
• Journal issue: 11
• Pages of publication: 1509 - 1520
• a: 4.82 ± 0.0005 Å
• b: 8.7182 ± 0.0009 Å
• c: 17.3278 ± 0.0017 Å
• α: 90°
• β: 90.278 ± 0.002°
• γ: 90°
• Cell volume: 728.14 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No