Information card for entry 8101785

Structure parameters

• Chemical name: N,N'-bis(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)-1,3-diaminopropane
• Formula: C31 H32 N8
• Calculated formula: C31 H32 N8
• SMILES: N(CCCNc1nc(c2n1nc(C)cc2C)c1ccccc1)c1nc(c2n1nc(C)cc2C)c1ccccc1
• Title of publication: Crystal structure of N,N'-bis(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin- 7-yl)-1,3-diaminopropane, C~31~H~32~N~8~
• Authors of publication: T. Irrgang; R. Kempe
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2005
• Journal volume: 220
• Journal issue: 3
• Pages of publication: 403 - 404
• a: 9.581 ± 0.001 Å
• b: 16.381 ± 0.002 Å
• c: 17.803 ± 0.002 Å
• α: 90°
• β: 100.92 ± 0.005°
• γ: 90°
• Cell volume: 2743.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1118
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1111
• Goodness-of-fit parameter for all reflections included in the refinement: 0.79
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No