Information card for entry 7712619

Structure parameters

• Formula: C6 H16 Br N3
• Calculated formula: C6 H16 Br N3
• Title of publication: Trimethyltriazacyclohexane Coordination Chemistry of Simple Rare-Earth Metal Salts
• Authors of publication: Wedal, Justin C.; Ziller, Joseph W.; Evans, William J.
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 6.6133 ± 0.0005 Å
• b: 11.0336 ± 0.0009 Å
• c: 12.9024 ± 0.0011 Å
• α: 90°
• β: 97.338 ± 0.005°
• γ: 90°
• Cell volume: 933.76 ± 0.13 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0385
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0657
• Weighted residual factors for all reflections included in the refinement: 0.07
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No