Information card for entry 7010245

Structure parameters

• Formula: C48 H60 B N3
• Calculated formula: C48 H60 B N3
• Title of publication: An investigation of 1,4,7-tri(4-alkynyl)-1,4,7-triazacyclononanes: ligand synthesis and metal co-ordination chemistry †
• 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: 24
• Pages of publication: 4607
• a: 11.763 ± 0.001 Å
• b: 26.994 ± 0.003 Å
• c: 12.907 ± 0.001 Å
• α: 90°
• β: 90.296 ± 0.002°
• γ: 90°
• Cell volume: 4098.3 ± 0.7 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.078
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.058
• Goodness-of-fit parameter for all reflections: 1.213
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No