Information card for entry 2016533

Structure parameters

• Chemical name: 1,4,5,8-Tetramethylpyridazino[4,5-<i>d</i>]pyridazine trihydrate
• Formula: C10 H18 N4 O3
• Calculated formula: C10 H18 N4 O3
• SMILES: Cc1nnc(c2c1c(C)nnc2C)C.O.O.O
• Title of publication: Hydrate frameworks involving the pyridazino[4,5-<i>d</i>]pyridazine unit as a multiple hydrogen-bond acceptor
• Authors of publication: Zhylenko, Iryna S.; Solntsev, Pavlo V.; Rusanov, Eduard B.; Chernega, Alexander N.; Domasevitch, Konstantin V.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: o237 - o241
• a: 9.8804 ± 0.0008 Å
• b: 6.654 ± 0.0007 Å
• c: 18.3908 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1209.09 ± 0.18 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 4
• Space group number: 63
• Hermann-Mauguin space group symbol: C m c m
• Hall space group symbol: -C 2c 2
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes