Information card for entry 7032269

Structure parameters

• Formula: C24 H54 N6 Na O21 V6
• Calculated formula: C24 H54 N6 Na O21.003 V6
• SMILES: C1C[O]2[V]345([NH]1CC[O]13[V]367([O]4CC[NH]7CC[O]46[V]678(=O)[O]3CC[NH]8CC[O]37[Na]7814[O]14CC[NH]9CC[O]%10[V]19([O]18CC[NH]8CC[O]6[V]3%1018=O)([O]1CC[NH]3CC[O]57[V]2413=O)=O)=O)=O.O.O.O
• Title of publication: Organo-functionalized metal-oxide clusters: synthesis and characterization of the reduced cationic species [NaV(IV)6O6{(OCH2CH2)2NH}6](+).
• Authors of publication: Khan, M. Ishaque; Zheng, Y.; Li, H.; Swenson, L.; Basha, A.; Doedens, R. J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 43
• Pages of publication: 16509 - 16514
• a: 18.316 ± 0.002 Å
• b: 18.316 ± 0.002 Å
• c: 18.316 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6144.6 ± 1.2 ų
• Cell temperature: 88 ± 2 K
• Ambient diffraction temperature: 88 ± 2 K
• Number of distinct elements: 6
• Space group number: 198
• Hermann-Mauguin space group symbol: P 21 3
• Hall space group symbol: P 2ac 2ab 3
• Residual factor for all reflections: 0.0484
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.138
• Weighted residual factors for all reflections included in the refinement: 0.1408
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No