Information card for entry 1545846

Structure parameters

• Formula: C44 H44 N6 O6
• Calculated formula: C44 H44 N6 O6
• SMILES: Oc1cc(O)cc(O)c1.Oc1cc(O)cc(O)c1.n1c(C)c(nc(c1C)C)C.n1c2ccccc2nc2ccccc12.n1ccc(cc1)CCc1ccncc1
• 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: 7.812 ± 0.009 Å
• b: 8.763 ± 0.01 Å
• c: 14.3 ± 0.016 Å
• α: 95.009 ± 0.014°
• β: 95.415 ± 0.011°
• γ: 101.04 ± 0.02°
• Cell volume: 950.9 ± 1.9 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: 0.0637
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1519
• Weighted residual factors for all reflections included in the refinement: 0.1708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No