Information card for entry 1545816

Structure parameters

• Formula: C90 H96 N10 O8
• Calculated formula: C90 H96 N10 O8
• SMILES: Oc1c(c(O)ccc1)C.Oc1c(c(O)ccc1)C.Oc1c(c(O)ccc1)C.Oc1c(c(O)ccc1)C.n1c(c(nc(c1C)C)C)C.n1c(C)c(nc(C)c1C)C.n1c(c(nc(c1C)C)C)C.n1ccc(/C=C/c2ccncc2)cc1.n1c2c(cc3ccccc13)cccc2.n1c2c(cccc2)cc2c1cccc2
• Title of publication: Four- and five-component molecular solids: crystal engineering strategies based on structural inequivalence
• Authors of publication: Mir, Niyaz A.; Dubey, Ritesh; Desiraju, Gautam R.
• Journal of publication: IUCrJ
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 2
• Pages of publication: 96 - 101
• a: 7.3795 ± 0.001 Å
• b: 8.8871 ± 0.0013 Å
• c: 29.533 ± 0.005 Å
• α: 89.495 ± 0.017°
• β: 84.054 ± 0.016°
• γ: 85.281 ± 0.01°
• Cell volume: 1919.9 ± 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: 0.1001
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.1879
• Weighted residual factors for all reflections included in the refinement: 0.2293
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No