Information card for entry 2016459

Structure parameters

• Chemical name: adamantane-1,3-dicarboxylic acid‒4,4'-bipyridine (1/1)
• Formula: C22 H24 N2 O4
• Calculated formula: C22 H24 N2 O4
• SMILES: n1ccc(cc1)c1ccncc1.OC(=O)C12CC3CC(C1)CC(C2)(C3)C(=O)O
• Title of publication: Cocrystallization of adamantane-1,3-dicarboxylic acid and 4,4'-bipyridine
• Authors of publication: Pan, Yue; Li, Kunhao; Bi, Wenhua; Li, Jing
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o41 - o43
• a: 21.561 ± 0.0016 Å
• b: 7.2378 ± 0.0005 Å
• c: 12.152 ± 0.0009 Å
• α: 90°
• β: 92.58 ± 0.001°
• γ: 90°
• Cell volume: 1894.4 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0554
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes