Information card for entry 1545847

Structure parameters

• Formula: C56 H56 N6 O8
• Calculated formula: C56 H56 N6 O8
• SMILES: Oc1cc(O)cc(O)c1.O.Oc1cc(O)cc(O)c1.O.n1c(c(nc(c1C)C)C)C.n1c2ccccc2nc2c1cccc2.n1c(c(nc(c1C)C)C)C.c1c2cccc3c2c2c(cc3)cccc2c1
• 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: 10.151 ± 0.0011 Å
• b: 11.2084 ± 0.0012 Å
• c: 12.3363 ± 0.0013 Å
• α: 102.012 ± 0.003°
• β: 105.153 ± 0.003°
• γ: 112.368 ± 0.003°
• Cell volume: 1176.1 ± 0.2 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: 0.1121
• Residual factor for significantly intense reflections: 0.1045
• Weighted residual factors for significantly intense reflections: 0.4103
• Weighted residual factors for all reflections included in the refinement: 0.4122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.193
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No