Information card for entry 7029175

Structure parameters

• Chemical name: bis(1,4,7-trimethyl-1-azonia-4,7-diazacyclononane) pentachlorooxidoniobate(V)
• Formula: C18 H44 Cl5 N6 Nb O
• Calculated formula: C18 H44 Cl5 N6 Nb O
• SMILES: [Nb](Cl)(Cl)(Cl)(Cl)(Cl)=O.N1(C)CC[NH+](C)CCN(C)CC1.N1(C)CCN(C)CC[NH+](C)CC1
• Title of publication: Synthesis, properties and structures of NbOF3 complexes and comparisons with NbOCl3 analogues.
• Authors of publication: Levason, William; Reid, Gillian; Trayer, Jonathan; Zhang, Wenjian
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 9
• Pages of publication: 3649 - 3659
• a: 9.9479 ± 0.0015 Å
• b: 16.788 ± 0.002 Å
• c: 16.968 ± 0.003 Å
• α: 90°
• β: 95.576 ± 0.003°
• γ: 90°
• Cell volume: 2820.3 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0489
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0701
• Weighted residual factors for all reflections included in the refinement: 0.0739
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No