Information card for entry 2105747

Structure parameters

• Formula: C56 H62 N12 O8
• Calculated formula: C56 H62 N12 O8
• SMILES: n1ccc(cc1)/C=N/N=C/c1ccncc1.n1ccc(cc1)/C=N/N=C/c1ccncc1.n1ccc(cc1)/C=N/N=C/c1ccncc1.OC(=O)[C@H]1CC[C@@](C1(C)C)(C)C(=O)O.OC(=O)[C@H]1CC[C@@](C1(C)C)(C)C(=O)O
• Title of publication: Binary co-crystals of the active pharmaceutical ingredient 1,4-bis(4-pyridyl)-2,3-diaza-1,3-butadiene and camphoric acid
• Authors of publication: Bisht, Kamal Kumar; Patel, Priyank; Rachuri, Yadagiri; Eringathodi, Suresh
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 1
• Pages of publication: 63 - 71
• a: 9.9568 ± 0.0017 Å
• b: 12.914 ± 0.002 Å
• c: 20.203 ± 0.004 Å
• α: 90°
• β: 95.734 ± 0.003°
• γ: 90°
• Cell volume: 2584.7 ± 0.8 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0763
• Residual factor for significantly intense reflections: 0.0712
• Weighted residual factors for significantly intense reflections: 0.1733
• Weighted residual factors for all reflections included in the refinement: 0.1777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No