Information card for entry 1545845

Structure parameters

• Formula: C54 H54 N6 O6
• Calculated formula: C54 H54 N6 O6
• SMILES: Oc1cc(O)cc(O)c1.Oc1cc(O)cc(O)c1.n1c(c(nc(c1C)C)C)C.n1c2ccccc2nc2ccccc12.n1c(c(nc(c1C)C)C)C.c1cc2cc3c(cccc3)cc2cc1
• 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: 8.6332 ± 0.0013 Å
• b: 9.0194 ± 0.0014 Å
• c: 14.869 ± 0.002 Å
• α: 105.2 ± 0.004°
• β: 91.263 ± 0.004°
• γ: 91.519 ± 0.004°
• Cell volume: 1116.4 ± 0.3 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: 0.1669
• Residual factor for significantly intense reflections: 0.0881
• Weighted residual factors for significantly intense reflections: 0.247
• Weighted residual factors for all reflections included in the refinement: 0.2749
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No