Information card for entry 1545829

Structure parameters

• Formula: C44 H50 N4 O4
• Calculated formula: C44 H50 N4 O4
• SMILES: Oc1cccc(O)c1C.Oc1c(c(O)ccc1)C.n1c(C)c(nc(C)c1C)C.n1c(C)c(nc(c1C)C)C.c1ccccc1C#Cc1ccccc1
• 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: 7.195 ± 0.007 Å
• b: 8.865 ± 0.008 Å
• c: 15.981 ± 0.015 Å
• α: 80.52 ± 0.03°
• β: 84.2 ± 0.03°
• γ: 79.19 ± 0.02°
• Cell volume: 985 ± 1.6 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: 0.0721
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1763
• Weighted residual factors for all reflections included in the refinement: 0.1968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No