Information card for entry 7009046

Structure parameters

• Formula: C6 H15 Br3 Cr N3
• Calculated formula: C6 H15 Br3 Cr N3
• SMILES: [Cr]12(Br)(Br)([N]3(C)C[N]1(C)C[N]2(C3)C)Br
• Title of publication: Group 6 metal complexes of 1,3,5-tri(4-pentynyl)-1,3,5-triazacyclohexane
• Authors of publication: Baker, Murray V.; Brown, David H.; Skelton, Brian W.; White, Allan H.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 5
• Pages of publication: 763
• a: 15.476 ± 0.002 Å
• b: 12.1587 ± 0.001 Å
• c: 7.0261 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1322.1 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for all reflections: 0.045
• Weighted residual factors for all reflections included in the refinement: 0.044
• Goodness-of-fit parameter for all reflections: 1.489
• Goodness-of-fit parameter for all reflections included in the refinement: 1.585
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No