Information card for entry 1544307

Structure parameters

• Formula: C12 H12 N9 O2.75
• Calculated formula: C12 H12 N9 O2.75
• SMILES: n1cn(cc1)c1nc(nc(n1)n1ccnc1)n1cncc1.O.O.O
• 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: 38.9915 ± 0.0011 Å
• b: 6.9971 ± 0.0002 Å
• c: 29.1584 ± 0.0009 Å
• α: 90°
• β: 130.424 ± 0.002°
• γ: 90°
• Cell volume: 6056 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0744
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1288
• Weighted residual factors for all reflections included in the refinement: 0.1407
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No