Information card for entry 1545824

Structure parameters

• Formula: C46 H50 N4 O4
• Calculated formula: C46 H50 N4 O4
• SMILES: Oc1c(C)c(O)ccc1.Oc1c(c(O)ccc1)C.n1c(C)c(nc(C)c1C)C.n1ccc(cc1)CCc1ccncc1.c1(ccccc1)c1ccccc1
• 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: 7.5407 ± 0.0012 Å
• b: 8.9198 ± 0.0013 Å
• c: 14.284 ± 0.003 Å
• α: 96.506 ± 0.007°
• β: 96.093 ± 0.01°
• γ: 90.634 ± 0.01°
• Cell volume: 948.9 ± 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: 0.0641
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1518
• Weighted residual factors for all reflections included in the refinement: 0.1686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No