Information card for entry 1545844

Structure parameters

• Formula: C62 H54 N6 O4
• Calculated formula: C62 H54 N6 O4
• SMILES: Oc1cc(cc(O)c1)C.Oc1cc(C)cc(O)c1.n1c2c(nc3c1cccc3)cccc2.n1c(C)c(nc(C)c1C)C.n1c2c(nc3c1cccc3)cccc2.c12cccc3ccc4cccc(cc2)c4c13
• 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: 9.034 ± 0.002 Å
• b: 9.889 ± 0.002 Å
• c: 14.505 ± 0.004 Å
• α: 107.761 ± 0.008°
• β: 101.019 ± 0.007°
• γ: 91.432 ± 0.006°
• Cell volume: 1206.5 ± 0.5 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: 0.0956
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.145
• Weighted residual factors for all reflections included in the refinement: 0.1634
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No