Information card for entry 7021609

Structure parameters

• Formula: C64 H144 Br N4 O38 V16
• Calculated formula: C64 H144 Br N4 O38 V16
• SMILES: C(CCC)[N+](CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[O]12[V]34(=O)[O]5[V]61([O]1[V]75([O]5[V]81(=O)[O]1[V]9%10([O]%11[V]%12%13([O]%14[V]%15%16(=O)[O]%12[V]%12%11([O]%10[V]%10([O]89)([O]6[V]62(=O)[O]%10[V]2([O]%15[V]8([O]4[V]4([O]3[V]3([O]9[V]51([O]%13[V]%149([O]43)=O)=O)(O7)=O)([O]%168)=O)([O]62)=O)(O%12)=O)=O)=O)=O)=O)=O)=O.[Br-].C(CCC)[N+](CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Discrete spherical hexadecavanadates incorporating a bromide with oxidative bromination activity.
• Authors of publication: Kato, Naohiro; Hayashi, Yoshihito
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 33
• Pages of publication: 11804 - 11811
• a: 15.996 ± 0.002 Å
• b: 16.885 ± 0.002 Å
• c: 18.218 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4920.5 ± 1.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0797
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.1917
• Weighted residual factors for all reflections included in the refinement: 0.2063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No