Information card for entry 7202612

Structure parameters

• Chemical name: (R)-4-(2,3-dihydroxypropoxy) benzoic acid
• Formula: C10 H12 O5
• Calculated formula: C10 H12 O5
• SMILES: O=C(O)c1ccc(OC[C@H](O)CO)cc1
• Title of publication: Diol-functionalised benzoates as novel linkers for the formation of coordination polymers
• Authors of publication: Andrews, Philip C.; Forsyth, Craig M.; Fraser, Benjamin H.; Junk, Peter C.; Massi, Massimiliano; Silberstein, Morry
• Journal of publication: CrystEngComm
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 4
• Pages of publication: 282
• a: 7.7901 ± 0.0003 Å
• b: 10.8098 ± 0.0004 Å
• c: 23.0523 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1941.22 ± 0.13 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• 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: 0.0422
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No