Information card for entry 2201539

Structure parameters

• Formula: C9 H21 Cl2 N3 O V
• Calculated formula: C9 H21 Cl2 N3 O V
• SMILES: [V]12(Cl)(Cl)(=O)[N]3(CC[N]1(CC[N]2(CC3)C)C)C
• Title of publication: Dichlorooxo(<i>N,N</i>',<i>N</i>''-trimethyl-1,4,7-triazacyclononane-κ^3^<i>N</i>)vanadium(IV)
• Authors of publication: Dorothea Fiedler; Ognjen S. Miljanić; Eric J. Welch
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 7
• Pages of publication: m347 - m348
• a: 13.6069 ± 0.0015 Å
• b: 7.7759 ± 0.0008 Å
• c: 12.6586 ± 0.0014 Å
• α: 90°
• β: 90 ± 0.002°
• γ: 90°
• Cell volume: 1339.4 ± 0.3 ų
• Cell temperature: 141 ± 2 K
• Ambient diffraction temperature: 141 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0466
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for all reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections: 0.76
• Goodness-of-fit parameter for all reflections included in the refinement: 0.718
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No