Information card for entry 4511078

Structure parameters

• Formula: C46 H34 N2 O16
• Calculated formula: C46 H30 N2 O18
• SMILES: c1c[nH+]ccc1/C=C/c1cc[nH+]cc1.OC(=O)c1c(c(ccc1)C(=O)[O-])c1c(cccc1C(=O)O)C(=O)O.CO.c1(c(cccc1C(=O)[O-])C(=O)O)c1c(cccc1C(=O)O)C(=O)O.CO
• Title of publication: Cocrystal and Salts of 2,2′,6,6′-Tetracarboxybiphenyl with Bis(pyridyl) Derivatives: Eight-fold Interpenetrated Diamondoid and Layered Networks
• Authors of publication: Roy, Sandipan; Mahata, Goutam; Biradha, Kumar
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 12
• Pages of publication: 5006
• a: 8.2971 ± 0.0015 Å
• b: 10.3056 ± 0.0019 Å
• c: 13.077 ± 0.002 Å
• α: 99.905 ± 0.005°
• β: 99.603 ± 0.005°
• γ: 104.396 ± 0.005°
• Cell volume: 1040.9 ± 0.3 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: 0.0677
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1496
• Weighted residual factors for all reflections included in the refinement: 0.163
• Goodness-of-fit parameter for all reflections included in the refinement: 0.802
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No