Information card for entry 2201549

Structure parameters

• Common name: Cu([9]ane(Nvbz)~3~)NO~3~Cl
• Chemical name: Chloro(nitrato)[1,4,7-tris(4-vinyl)benzyl-1,4,7-triazacyclononane]copper(II)
• Formula: C33 H39 Cl Cu N4 O3
• Calculated formula: C33 H39 Cl Cu N4 O3
• SMILES: [Cu]12([N]3(CC[N]1(CC[N]2(CC3)Cc1ccc(cc1)C=C)Cc1ccc(cc1)C=C)Cc1ccc(cc1)C=C)(ON(=O)=O)Cl
• Title of publication: Chloro(nitrato)[1,4,7-tris(4-vinyl)benzyl-1,4,7-triazacyclononane]copper(II)
• Authors of publication: Deschamps, Jeffrey R.; Hartshorn, Christopher M.; Singh, Alok; Chang, Eddie L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 8
• Pages of publication: m396 - m398
• a: 9.7764 ± 0.001 Å
• b: 28.491 ± 0.003 Å
• c: 11.279 ± 0.0012 Å
• α: 90°
• β: 102.437 ± 0.002°
• γ: 90°
• Cell volume: 3067.9 ± 0.6 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0243
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.0611
• Weighted residual factors for all reflections included in the refinement: 0.064
• Goodness-of-fit parameter for all reflections included in the refinement: 0.879
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes