Information card for entry 7021608

Structure parameters

• Formula: C64 H144 Cl N4 O38 V16
• Calculated formula: C64 H144 Cl N4 O38 V16
• SMILES: C(CCC)[N+](CCCC)(CCCC)CCCC.[O]12[V]34(=O)[O]5[V]67([O]3[V]38([O]9[V]%10%11(=O)[O]%12[V]%13%14(=O)[O]%15[V]%16%17(=O)[O]%18[V]%15(=O)([O]%11%13)[O]%11[V]%13%15%19([O]([V]%20%21(=O)[O]%22[V]5([O]5[V]%231(=O)([O]%16[V]12%23([O]4[V]%12(=O)([O]%141)O8)=O)[O]%17[V]%225(=O)O[V]%18%11([O]%15%20)=O)(=O)[O]6%21)[V]9%19([O]%10%13)([O]73)=O)=O)=O)=O.[Cl-].C(CCC)[N+](CCCC)(CCCC)CCCC.C(CCC)[N+](CCCC)(CCCC)CCCC.C(CCC)[N+](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: 16.409 ± 0.002 Å
• b: 16.409 ± 0.002 Å
• c: 18.059 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4862.5 ± 1.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 94
• Hermann-Mauguin space group symbol: P 42 21 2
• Hall space group symbol: P 4n 2n
• Residual factor for all reflections: 0.1098
• Residual factor for significantly intense reflections: 0.0997
• Weighted residual factors for significantly intense reflections: 0.2758
• Weighted residual factors for all reflections included in the refinement: 0.2934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No