Information card for entry 7000481

Structure parameters

• Formula: C31 H39 N3
• Calculated formula: C31 H39 N3
• SMILES: n1c(cccc1/C(=N\c1c(cccc1C)C)C(C)(C)C)/C(=N\c1c(cccc1C)C)C(C)(C)C
• Title of publication: Synthesis of a bulky bis(imino)pyridine compound: a methodology for systematic variation of steric bulk and energetic implications for metalation
• Authors of publication: Steves, Janelle E.; Kennedy, Margaret D.; Chiang, Karen P.; Kassel, William S.; Dougherty, William G.; Dudley, Timothy J.; Zubris, Deanna L.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 7
• Pages of publication: 1214 - 1222
• a: 11.5027 ± 0.0004 Å
• b: 11.6244 ± 0.0004 Å
• c: 20.8562 ± 0.0007 Å
• α: 90°
• β: 105.597 ± 0.001°
• γ: 90°
• Cell volume: 2686.03 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0419
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No