Information card for entry 7000480

Structure parameters

• Formula: C18 H21 Br N2
• Calculated formula: C18 H21 Br N2
• SMILES: Brc1nc(ccc1)/C(=N\c1c(C)cccc1C)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: 9.5839 ± 0.0005 Å
• b: 9.2243 ± 0.0005 Å
• c: 18.6962 ± 0.001 Å
• α: 90°
• β: 91.43 ± 0.001°
• γ: 90°
• Cell volume: 1652.32 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No