Information card for entry 4330222

Structure parameters

• Formula: C9 H15 N3 O2
• Calculated formula: C9 H15 N3 O2
• SMILES: O=N(=C1C=NN(CC)C1=O)C(C)(C)C
• Title of publication: Crucial Role of Paramagnetic Ligands for Magnetostructural Anomalies in "Breathing Crystals"
• Authors of publication: Evgeny V. Tretyakov; Svyatoslav E. Tolstikov; Anastasiya O. Suvorova; Aleksey V. Polushkin; Galina V. Romanenko; Artem S. Bogomyakov; Sergey L. Veber; Matvey V. Fedin; Dmitry V. Stass; Edward Reijerse; Wolfgang Lubitz; Ekaterina M. Zueva; Victor I. Ovcharenko
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 9385 - 9394
• a: 6.662 ± 0.003 Å
• b: 12.043 ± 0.004 Å
• c: 13.37 ± 0.005 Å
• α: 90°
• β: 94.4 ± 0.007°
• γ: 90°
• Cell volume: 1069.5 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1735
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.1561
• Weighted residual factors for all reflections included in the refinement: 0.1901
• Goodness-of-fit parameter for all reflections included in the refinement: 0.842
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No