Information card for entry 7010248

Structure parameters

• Formula: C39 H45 Cl2 Cu N3
• Calculated formula: C39 H45 Cl2 Cu N3
• SMILES: [Cu]12(Cl)(Cl)[N]3(CCCC#Cc4ccccc4)CC[N]1(CCCC#Cc1ccccc1)CC[N]2(CCCC#Cc1ccccc1)CC3
• 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: 16.974 ± 0.002 Å
• b: 12.331 ± 0.002 Å
• c: 17.456 ± 0.002 Å
• α: 90°
• β: 101.945 ± 0.002°
• γ: 90°
• Cell volume: 3574.5 ± 0.8 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153 K
• Number of distinct elements: 5
• 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: 0.039
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for all reflections: 0.057
• Weighted residual factors for all reflections included in the refinement: 0.039
• Goodness-of-fit parameter for all reflections: 1.518
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No