Information card for entry 7052258

Structure parameters

• Common name: 4-Chlorobenzoic acid
• Chemical name: 4-Chlorobenzoic acid
• Formula: C7 H5 Cl O2
• Calculated formula: C7 H5 Cl O2
• Title of publication: Temperature dependence of proton transfer in 4-chlorobenzoic acid
• Authors of publication: Wilson, Chick C.; Xu, Xuelian; Florence, Alastair J.; Shankland, Norman
• Journal of publication: New Journal of Chemistry
• Year of publication: 2006
• Journal volume: 30
• Journal issue: 7
• Pages of publication: 979
• a: 14.22 ± 0.006 Å
• b: 6.087 ± 0.002 Å
• c: 3.766 ± 0.001 Å
• α: 87.91 ± 0.04°
• β: 100.22 ± 0.03°
• γ: 92.97 ± 0.03°
• Cell volume: 320.25 ± 0.19 ų
• Cell temperature: 133 ± 1 K
• Ambient diffraction temperature: 133 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.078
• Weighted residual factors for all reflections: 0.06
• Goodness-of-fit parameter for all reflections included in the refinement: 2.58
• Diffraction radiation probe: neutron
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No