Information card for entry 7010246

Structure parameters

• Formula: C45 H51 Mo N3 O4
• Calculated formula: C45 H51 Mo N3 O4
• 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: 25.283 ± 0.005 Å
• b: 14.986 ± 0.003 Å
• c: 21.337 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8084 ± 3 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153 K
• Number of distinct elements: 5
• Space group number: 45
• Hermann-Mauguin space group symbol: I b a 2
• Hall space group symbol: I 2 -2c
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for all reflections: 0.049
• Weighted residual factors for all reflections included in the refinement: 0.045
• Goodness-of-fit parameter for all reflections: 1.485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.548
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No