Information card for entry 2016534

Structure parameters

• Chemical name: 1,2,3,6,7,8-Hexahydrocinnolino[5,4,3-cde]cinnoline tetrahydrate
• Formula: C12 H20 N4 O4
• Calculated formula: C12 H20 N4 O4
• SMILES: C1Cc2nnc3c4c2c(C1)nnc4CCC3.O.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: 6.6745 ± 0.0014 Å
• b: 20.028 ± 0.004 Å
• c: 5.486 ± 0.0011 Å
• α: 90°
• β: 106.352 ± 0.003°
• γ: 90°
• Cell volume: 703.7 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0824
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.1392
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes