Information card for entry 2108211

Structure parameters

• Formula: C49 H54 N6 O13
• Calculated formula: C49 H54 N6 O13
• SMILES: C(=O)(CCCCC(=O)[O-])[O-].C(=O)(CCCCC(=O)O)O.c1[nH+]c2cc(c(cc2c(n1)Nc1cc(ccc1)C#C)OC)OC.c1[nH+]c2cc(c(cc2c(n1)Nc1cc(ccc1)C#C)OC)OC.CO
• 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: 9.304 ± 0.004 Å
• b: 15.756 ± 0.008 Å
• c: 15.829 ± 0.007 Å
• α: 94.54 ± 0.02°
• β: 93.95 ± 0.02°
• γ: 104.56 ± 0.02°
• Cell volume: 2229.4 ± 1.8 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.1404
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.1493
• Weighted residual factors for all reflections included in the refinement: 0.1981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes