Information card for entry 7220901

Structure parameters

• Common name: 4-NO2-SP-HCl
• Chemical name: 4-nitrostyrylpyridinium chloride
• Formula: C13 H17 Cl N2 O5
• Calculated formula: C13 H13 Cl N2 O5
• SMILES: [Cl-].O=N(=O)c1ccc(/C=C/c2cc[nH+]cc2)cc1.O.O.O
• Title of publication: Porous organic hydrate crystals: structure and dynamic behaviour of water clusters
• Authors of publication: Yamada, Shinji; Sako, Nodoka; Yamada, Kazuhiko; Deguchi, Kenzo; Shimizu, Tadashi
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 30
• Pages of publication: 5629
• a: 6.7596 ± 0.0004 Å
• b: 14.2927 ± 0.0006 Å
• c: 16.0445 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1550.11 ± 0.13 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.126
• Residual factor for significantly intense reflections: 0.0911
• Weighted residual factors for significantly intense reflections: 0.2306
• Weighted residual factors for all reflections included in the refinement: 0.2706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No