Information card for entry 7107800

Structure parameters

• Chemical name: 1,2,6,6a,7,8,14,14a-octahydrobenzo[f]naphtho[2,1-c]cinnoline- 9,12(5H,13H)-dihydrazone, Solvate with Ethanol and Water
• Formula: C42 H56 N12 O2
• Calculated formula: C42 H54.5 N12 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: 10.711 ± 0.001 Å
• b: 11.5603 ± 0.0011 Å
• c: 18.6159 ± 0.0016 Å
• α: 76.538 ± 0.006°
• β: 90.023 ± 0.006°
• γ: 62.401 ± 0.007°
• Cell volume: 1970.9 ± 0.3 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0817
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1328
• Weighted residual factors for all reflections included in the refinement: 0.1402
• Goodness-of-fit parameter for all reflections included in the refinement: 0.88
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No