Information card for entry 1515729

Structure parameters

• Formula: C42 H58 Cl4 N3 O11
• Calculated formula: C42 H58 Cl4 N3 O11
• SMILES: [Cl-].[Cl-].[Cl-].[Cl-].O(c1ccc(/C=C/c2cc[nH+]cc2)cc1)C.O(c1ccc(/C=C/c2cc[nH+]cc2)cc1)C.O(c1ccc(/C=C/c2cc[nH+]cc2)cc1)C.O.O.O.O.O.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: 9.4503 ± 0.0004 Å
• b: 12.2691 ± 0.0005 Å
• c: 21.724 ± 0.0009 Å
• α: 78.4586 ± 0.0006°
• β: 86.8176 ± 0.0006°
• γ: 84.1447 ± 0.0006°
• Cell volume: 2453.43 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0573
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.1304
• 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