Information card for entry 4508096

Structure parameters

• Common name: CBTA.BPE Form-I
• Chemical name: cyclobutane-1,2,3,4-tetracarboxylic acid, (E)-1,2-di(pyridin-4-yl)ethene complex polymorph I
• Formula: C32 H28 N4 O8
• Calculated formula: C32 H28 N4 O8
• SMILES: C(=O)(C1C(C(=O)O)C(C(=O)O)C1C(=O)O)O.c1cc(/C=C/c2ccncc2)ccn1.c1cc(ccn1)/C=C/c1ccncc1
• Title of publication: Interaction Dependence and Similarity in Thermal Expansion of a Dimorphic 1D Hydrogen-Bonded Organic Complex
• Authors of publication: Bhattacharya, Suman; Saha, Binoy K.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 8
• Pages of publication: 3299
• a: 7.0554 ± 0.0006 Å
• b: 10.8554 ± 0.0007 Å
• c: 18.2901 ± 0.001 Å
• α: 90°
• β: 94.888 ± 0.007°
• γ: 90°
• Cell volume: 1395.73 ± 0.17 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.081
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No