Information card for entry 1517213

Structure parameters

• Formula: C13 H11 Cl I N
• Calculated formula: C13 H11 Cl I N
• SMILES: Ic1ccc(/C=C/c2cc[nH+]cc2)cc1.[Cl-]
• 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: 8.6445 ± 0.0005 Å
• b: 12.0822 ± 0.0006 Å
• c: 13.2869 ± 0.0007 Å
• α: 103.255 ± 0.001°
• β: 107.303 ± 0.001°
• γ: 97.032 ± 0.001°
• Cell volume: 1262.22 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0325
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0654
• Weighted residual factors for all reflections included in the refinement: 0.0681
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No