Information card for entry 1508928

Structure parameters

• Common name: CBTA.BPE-1
• 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: O=C(O)C1C(C(=O)O)C(C1C(=O)O)C(=O)O.n1ccc(cc1)/C=C/c1ccncc1.n1ccc(cc1)/C=C/c1ccncc1
• Title of publication: A product of a templated solid-state photodimerization acts as a template: single-crystal reactivity in a single polymorph of a cocrystal.
• Authors of publication: Bhattacharya, Suman; Stojaković, Jelena; Saha, Binoy K.; Macgillivray, Leonard R.
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 4
• Pages of publication: 744 - 747
• a: 7.0625 ± 0.0004 Å
• b: 10.8486 ± 0.0006 Å
• c: 18.2963 ± 0.0008 Å
• α: 90°
• β: 94.908 ± 0.005°
• γ: 90°
• Cell volume: 1396.69 ± 0.13 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: 0.0908
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No