Information card for entry 2108212

Structure parameters

• Formula: C40 H36 N6 O8
• Calculated formula: C40 H36 N6 O8
• SMILES: c1nc2cc(c(cc2c(n1)Nc1cc(ccc1)C#C)OC)OC.C(=O)(O)CCC(=O)O.c1nc2cc(c(cc2c(n1)Nc1cc(ccc1)C#C)OC)OC
• Title of publication: Using structural mimics for accessing and exploring structural landscapes of poorly soluble molecular solids
• Authors of publication: Perera, Manomi D.; Sinha, Abhijeet S.; Aakeröy, Christer B.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 1
• Pages of publication: 42 - 48
• a: 10.145 ± 0.004 Å
• b: 18.472 ± 0.007 Å
• c: 9.421 ± 0.003 Å
• α: 90°
• β: 91.423 ± 0.019°
• γ: 90°
• Cell volume: 1764.9 ± 1.1 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0882
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No