Information card for entry 1545814

Structure parameters

• Formula: C44 H46 N6 O4
• Calculated formula: C44 H46 N6 O4
• SMILES: Oc1c(c(O)ccc1)C.Oc1c(c(O)ccc1)C.n1c(C)c(nc(C)c1C)C.n1ccccc1c1ncccc1.n1ccc(cc1)/C=C/c1ccncc1
• 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: 7.485 ± 0.006 Å
• b: 8.797 ± 0.007 Å
• c: 14.171 ± 0.012 Å
• α: 96.618 ± 0.013°
• β: 93.306 ± 0.012°
• γ: 91.826 ± 0.014°
• Cell volume: 924.6 ± 1.3 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: 0.0542
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1495
• Weighted residual factors for all reflections included in the refinement: 0.1632
• 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