Information card for entry 7005061

Structure parameters

• Common name: alpha-OMe-4-cydpm
• Formula: C17 H13 N3 O
• Calculated formula: C17 H13 N3 O
• SMILES: c1ccc(C(=c2ccc(n2)OC)c2ccc(cc2)C#N)[nH]1
• Title of publication: Preparation and characterization of asymmetric alpha-alkoxy dipyrrin ligands and their metal complexes.
• Authors of publication: Halper, Sara R.; Stork, Jay R.; Cohen, Seth M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 10
• Pages of publication: 1067 - 1074
• a: 8.8386 ± 0.0009 Å
• b: 9.3207 ± 0.0009 Å
• c: 10.0246 ± 0.001 Å
• α: 63.784 ± 0.001°
• β: 68.158 ± 0.001°
• γ: 78.077 ± 0.002°
• Cell volume: 686.82 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0481
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No