Information card for entry 1544305

Structure parameters

• Formula: C20 H20 N2 O0
• Calculated formula: C20 H20 N2
• SMILES: n1ccc(cc1)c1c(c(c(c(c1C)C)c1ccncc1)C)C
• Title of publication: Towards an understanding of the propensity for crystalline hydrate formation by molecular compounds
• Authors of publication: Bajpai, Alankriti; Scott, Hayley S.; Pham, Tony; Chen, Kai-Jie; Space, Brian; Lusi, Matteo; Perry, Miranda L.; Zaworotko, Michael J.
• Journal of publication: IUCrJ
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 6
• a: 21.105 ± 0.004 Å
• b: 6.5848 ± 0.0011 Å
• c: 11.241 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1562.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1286
• Residual factor for significantly intense reflections: 0.0745
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.1467
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No