Information card for entry 1545856

Structure parameters

• Formula: C56 H48 N8 O6
• Calculated formula: C56 H48 N8 O6
• SMILES: Oc1cc(O)cc(O)c1.Oc1cc(O)cc(O)c1.n1c2ccccc2nc2ccccc12.n1c(C)c(nc(c1C)C)C.n1c2ccccc2nc2c1cccc2.n1c2c(nc3ccccc13)cccc2
• Title of publication: Quaternary cocrystals: combinatorial synthetic strategies based on long-range synthon Aufbau modules (LSAM)
• Authors of publication: Dubey, Ritesh; Mir, Niyaz A.; Desiraju, Gautam R.
• Journal of publication: IUCrJ
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 2
• Pages of publication: 102 - 107
• a: 7.576 ± 0.005 Å
• b: 9.081 ± 0.006 Å
• c: 16.503 ± 0.011 Å
• α: 96.651 ± 0.013°
• β: 90.601 ± 0.011°
• γ: 91.433 ± 0.008°
• Cell volume: 1127.3 ± 1.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0643
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.155
• Weighted residual factors for all reflections included in the refinement: 0.1707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No