Information card for entry 1544304

Structure parameters

• Formula: C18 H22 N4 O4
• Calculated formula: C18 H22 N4 O4
• SMILES: O.O.O.O.n1ccc(cc1)/C=N/c1ccc(/N=C/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: 7.7923 ± 0.0009 Å
• b: 7.9651 ± 0.0009 Å
• c: 8.4455 ± 0.001 Å
• α: 102.627 ± 0.003°
• β: 95.961 ± 0.003°
• γ: 114.174 ± 0.003°
• Cell volume: 455.51 ± 0.09 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.1665
• Residual factor for significantly intense reflections: 0.1018
• Weighted residual factors for significantly intense reflections: 0.1549
• Weighted residual factors for all reflections included in the refinement: 0.1736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No