Information card for entry 7110231

Structure parameters

• Formula: C25 H34 N2 O4 S
• Calculated formula: C25 H34 N2 O4 S
• SMILES: S(=O)(=O)([O-])c1ccc(cc1)/N=C/c1ccccc1O.[NH+](CCCCCC)(CC=C)CC=C
• Title of publication: Reversible photochromism of an N-salicylidene aniline anion
• Authors of publication: Pierre-Loic Jacquemin; Koen Robeyns; Michel Devillers; Yann Garcia
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 649
• a: 11.7222 ± 0.0003 Å
• b: 8.40571 ± 0.00017 Å
• c: 12.7175 ± 0.0003 Å
• α: 90°
• β: 101.724 ± 0.003°
• γ: 90°
• Cell volume: 1226.96 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No