Information card for entry 1545854

Structure parameters

• Formula: C40 H48 N6 O6
• Calculated formula: C40 H48 N6 O6
• SMILES: Oc1cc(O)cc(O)c1.Oc1cc(O)cc(O)c1.n1ccc(cc1)CCc1ccncc1.n1c(c(nc(c1C)C)C)C.n1c(c(nc(c1C)C)C)C
• 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: 8.284 ± 0.011 Å
• b: 8.564 ± 0.012 Å
• c: 14.6 ± 0.02 Å
• α: 78.65 ± 0.05°
• β: 87.26 ± 0.06°
• γ: 64.4 ± 0.04°
• Cell volume: 915 ± 2 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: 0.1038
• Residual factor for significantly intense reflections: 0.0744
• Weighted residual factors for significantly intense reflections: 0.2246
• Weighted residual factors for all reflections included in the refinement: 0.2453
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No