Information card for entry 7211119

Structure parameters

• Chemical name: cesium hemibenzoate orthorhombic phase
• Formula: C14 H11 Cs O4
• Calculated formula: C14 H11 Cs O4
• SMILES: c1(ccccc1)C(=O)[O-].[Cs+].c1(ccccc1)C(=O)O
• Title of publication: A multinuclear solid state NMR, density functional theory and X-Ray diffraction study of hydrogen bonding in Group I hydrogen dibenzoates
• Authors of publication: Rees, Gregory J.; Day, Stephen P.; Lari, Alberth; Howes, Andrew P.; Iuga, Dinu; Pitak, Mateusz B.; Coles, Simon J.; Threlfall, Terry L.; Light, Mark E.; Smith, Mark E.; Quigley, David; Wallis, John D.; Hanna, John V.
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 43
• Pages of publication: 8823
• a: 28.3393 ± 0.0019 Å
• b: 7.0215 ± 0.0003 Å
• c: 6.9066 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1374.31 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0503
• Weighted residual factors for all reflections included in the refinement: 0.054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.176
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No