Information card for entry 1545826

Structure parameters

• Formula: C50 H52 N4 O4
• Calculated formula: C50 H52 N4 O4
• SMILES: Oc1c(C)c(O)ccc1.Oc1c(c(O)ccc1)C.n1c(C)c(nc(C)c1C)C.n1c(C)c(nc(C)c1C)C.c12cccc3c1c(ccc2)c1cccc2c1c3ccc2
• 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: 7.546 ± 0.0009 Å
• b: 9.4647 ± 0.0016 Å
• c: 14.8318 ± 0.0019 Å
• α: 85.58 ± 0.02°
• β: 77.14 ± 0.02°
• γ: 86.77 ± 0.03°
• Cell volume: 1028.8 ± 0.3 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: 0.0919
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1955
• Weighted residual factors for all reflections included in the refinement: 0.2346
• Goodness-of-fit parameter for all reflections included in the refinement: 0.931
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No