Information card for entry 1545842

Structure parameters

• Formula: C64 H56 N4 O4
• Calculated formula: C64 H56 N4 O4
• SMILES: Oc1cc(cc(O)c1)C.Oc1cc(cc(O)c1)C.n1c(C)c(nc(C)c1C)C.n1c2c(cccc2)cc2c1cccc2.n1c2c(cccc2)cc2c1cccc2.c1cc2c3c(ccc4cccc(cc2)c34)c1
• 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: 9.0005 ± 0.0008 Å
• b: 10.0381 ± 0.0009 Å
• c: 14.4894 ± 0.0013 Å
• α: 108.432 ± 0.008°
• β: 101.78 ± 0.007°
• γ: 90.484 ± 0.006°
• Cell volume: 1212 ± 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: 0.0686
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1263
• Weighted residual factors for all reflections included in the refinement: 0.1376
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No