Information card for entry 2108214

Structure parameters

• Formula: C48 H52 N6 O8
• Calculated formula: C48 H52 N6 O8
• SMILES: c1nc2cc(c(cc2c(n1)Nc1cccc(c1)C#C)OC)OC.C(=O)(CCCCCCCCCCC(=O)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: 7.5496 ± 0.0016 Å
• b: 16.434 ± 0.004 Å
• c: 17.094 ± 0.004 Å
• α: 90°
• β: 93.547 ± 0.012°
• γ: 90°
• Cell volume: 2116.8 ± 0.8 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: 0.0977
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1368
• Weighted residual factors for all reflections included in the refinement: 0.1577
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes