Information card for entry 7211118

Structure parameters

• Chemical name: cesium hemibenzoate monoclinic polymorph
• Formula: C14 H11 Cs O4
• Calculated formula: C14 H11 Cs O4
• SMILES: c1(ccccc1)C(=O)O.[Cs+].[O-]C(=O)c1ccccc1
• 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: 28.9095 ± 0.0008 Å
• b: 7.0509 ± 0.0002 Å
• c: 6.7779 ± 0.0002 Å
• α: 90°
• β: 99.97 ± 0.002°
• γ: 90°
• Cell volume: 1360.73 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0196
• Residual factor for significantly intense reflections: 0.0189
• Weighted residual factors for significantly intense reflections: 0.0457
• Weighted residual factors for all reflections included in the refinement: 0.0459
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No