Information card for entry 7211115

Structure parameters

• Chemical name: potassium hemibenzoate
• Formula: C14 H11 K O4
• Calculated formula: C14 H11 K O4
• 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: 29.586 ± 0.002 Å
• b: 3.7964 ± 0.0003 Å
• c: 11.1214 ± 0.0008 Å
• α: 90°
• β: 97.096 ± 0.009°
• γ: 90°
• Cell volume: 1239.59 ± 0.16 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: 0.0545
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No