Information card for entry 7107802

Structure parameters

• Chemical name: 3,4,4a,5,6,9,10,10a,11,12-decahydroanthra [1,9,8-cdef:5,10,4-cdef]dicinnoline, Dihydrate
• Formula: C20 H22 N4 O2
• Calculated formula: C20 H22 N4 O2
• Title of publication: Facile access to a series of large polycondensed pyridazines and their utility for the supramolecular synthesis of coordination polymers
• Authors of publication: Domasevitch, Konstantin V.; Solntsev, Pavlo V.; Krautscheid, Harald; Zhylenko, Iryna S.; Rusanov, Eduard B.; Chernega, Alexander N.
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 5847
• a: 5.0227 ± 0.0005 Å
• b: 13.5312 ± 0.0014 Å
• c: 12.4146 ± 0.0015 Å
• α: 90°
• β: 94.498 ± 0.008°
• γ: 90°
• Cell volume: 841.14 ± 0.16 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.0671
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 0.882
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No