Information card for entry 7208510

Structure parameters

• Formula: C58 H54 N6 O10
• Calculated formula: C58 H54 N6 O10
• SMILES: C(=O)N(C)C.C(=O)N(C)C.OC(=O)c1ccc(C2C(C(C2c2ccc(cc2)C(=O)O)c2ccc(cc2)C(=O)O)c2ccc(cc2)C(=O)O)cc1.n1ccc(cc1)c1ccncc1.n1ccc(cc1)c1ccncc1
• Title of publication: Co-crystals of tetrakis-1,2,3,4-(4′-carboxyphenyl)cyclobutane with dipyridyl spacers: design and serendipity
• Authors of publication: Kole, Goutam Kumar; Tan, Geok Kheng; Koh, Lip Lin; Vittal, Jagadese J.
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 19
• Pages of publication: 6190
• a: 18.6545 ± 0.0008 Å
• b: 12.6058 ± 0.0005 Å
• c: 21.7602 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5117 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1559
• Residual factor for significantly intense reflections: 0.1443
• Weighted residual factors for significantly intense reflections: 0.3535
• Weighted residual factors for all reflections included in the refinement: 0.3719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.632
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No