Information card for entry 1505446

Structure parameters

• Common name: CBTA
• Chemical name: 1,2,3,4-cyclobutane tetracarboxylic acid
• Formula: C8 H12 O10
• Calculated formula: C8 H12 O10
• SMILES: O=C(O)C1C(C(C1C(=O)O)C(=O)O)C(=O)O.O.O
• Title of publication: Template-controlled face-to-face stacking of olefinic and aromatic carboxylic acids in the solid state.
• Authors of publication: Mei, Xuefeng; Liu, Shuanglong; Wolf, Christian
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 14
• Pages of publication: 2729 - 2732
• a: 6.081 ± 0.002 Å
• b: 15.034 ± 0.005 Å
• c: 12.304 ± 0.004 Å
• α: 90°
• β: 102.928 ± 0.006°
• γ: 90°
• Cell volume: 1096.3 ± 0.6 ų
• Cell temperature: 187 ± 2 K
• Ambient diffraction temperature: 187 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0664
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No