Information card for entry 8101895

Structure parameters

• Chemical name: N,N'-bis(2-methyl-4,5-diphenylimidazo[1,5-b]pyridazin-7-yl)-1,3-diaminopropane ethanol solvate
• Formula: C43 H42 N8 O
• Calculated formula: C43 H42 N8 O
• SMILES: c1(c2ccccc2)c2c(c3ccccc3)cc(C)nn2c(n1)NCCCNc1nc(c2ccccc2)c2c(c3ccccc3)cc(C)nn12.C(O)C
• Title of publication: Crystal structure of N,N'-bis(2-methyl-4,5-diphenyl-imidazo[1,5-b] pyridazin-7-yl)-1,3-diaminopropane ethanol solvate, C~32~H~6~(NH)~2~ (C~19~H~14~N~3~)~2~ · C~2~H~5~OH
• Authors of publication: Irrgang, T.; Karthikeyan, S.; Balireddi, S.; Kempe, R.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2006
• Journal volume: 221
• Journal issue: 1
• Pages of publication: 20 - 22
• a: 9.997 ± 0.002 Å
• b: 12.046 ± 0.002 Å
• c: 15.635 ± 0.003 Å
• α: 90.84 ± 0.03°
• β: 105.18 ± 0.03°
• γ: 93.43 ± 0.03°
• Cell volume: 1813 ± 0.6 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.1957
• Residual factor for significantly intense reflections: 0.0703
• Weighted residual factors for significantly intense reflections: 0.1318
• Weighted residual factors for all reflections included in the refinement: 0.1655
• Goodness-of-fit parameter for all reflections included in the refinement: 0.855
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No