Information card for entry 7218461

Structure parameters

• Formula: C8 H7 I O3
• Calculated formula: C8 H7 I O3
• SMILES: Ic1cc(C(O)C(=O)O)ccc1
• Title of publication: Relationships between the racemic structures of substituted mandelic acids containing 8- and 10-membered hydrogen bonded dimer rings
• Authors of publication: Coles, S. J.; Ellis, A. L.; Leung, K.; Sarson, J.; Threlfall, T. L.; Tizzard, G. J.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 47
• Pages of publication: 10816
• a: 6.8488 ± 0.0004 Å
• b: 14.1055 ± 0.001 Å
• c: 15.0534 ± 0.001 Å
• α: 104.634 ± 0.007°
• β: 94.543 ± 0.007°
• γ: 90.699 ± 0.006°
• Cell volume: 1401.87 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0853
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No