Information card for entry 1544306

Structure parameters

• Formula: C16 H16 N2 O2
• Calculated formula: C16 H16 N2 O2
• SMILES: O.O.n1ccc(cc1)c1ccc(c2ccncc2)cc1
• 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: 7.4431 ± 0.0004 Å
• b: 3.9111 ± 0.0002 Å
• c: 22.7679 ± 0.0012 Å
• α: 90°
• β: 99.239 ± 0.004°
• γ: 90°
• Cell volume: 654.19 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1322
• Residual factor for significantly intense reflections: 0.0888
• Weighted residual factors for significantly intense reflections: 0.182
• Weighted residual factors for all reflections included in the refinement: 0.2074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No