Information card for entry 4511082

Structure parameters

• Formula: C94 H72 N6 O36
• Calculated formula: C94 H68 N6 O36
• SMILES: c1(c(cccc1C(=O)O)C(=O)O)c1c(C(=O)O)cccc1C(=O)[O-].c1(c(cccc1C(=O)O)C(=O)O)c1c(cccc1C(=O)[O-])C(=O)O.O.O.c1(cc[nH+]cc1)c1ccncc1.c1(cc[nH+]cc1)c1cc[nH+]cc1.c1(c(cccc1C(=O)O)C(=O)O)c1c(cccc1C(=O)[O-])C(=O)O.c1(c(cccc1C(=O)O)C(=O)O)c1c(cccc1C(=O)[O-])C(=O)O.O.O.c1cc(cc[nH+]1)c1ccncc1
• 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: 12.6784 ± 0.0004 Å
• b: 12.9302 ± 0.0004 Å
• c: 15.1054 ± 0.0005 Å
• α: 75.356 ± 0.001°
• β: 71.286 ± 0.001°
• γ: 63.366 ± 0.001°
• Cell volume: 2079.06 ± 0.12 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: 0.0783
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1487
• Weighted residual factors for all reflections included in the refinement: 0.165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No