Information card for entry 1508930

Structure parameters

• Common name: cbta.4,4'-tpcb
• Chemical name: rctt-cyclobutane-1,2,3,4-tetracarboxylic acid rctt-tetrakis(4-pyridyl)cyclobutane
• Formula: C32 H28 N4 O8
• Calculated formula: C32 H28 N4 O8
• SMILES: O=C(O)C1C(C(=O)O)C(C(=O)O)C1C(=O)O.n1ccc(cc1)C1C(c2ccncc2)C(C1c1ccncc1)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: 9.131 ± 0.005 Å
• b: 11.006 ± 0.006 Å
• c: 15.272 ± 0.007 Å
• α: 99.5 ± 0.03°
• β: 98.7 ± 0.02°
• γ: 110.13 ± 0.03°
• Cell volume: 1384.9 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.2534
• Residual factor for significantly intense reflections: 0.1189
• Weighted residual factors for significantly intense reflections: 0.2186
• Weighted residual factors for all reflections included in the refinement: 0.2754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.159
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No