Information card for entry 7049963

Structure parameters

• Chemical name: Compound 1
• Formula: C H0 N6 Na6 O73 V15
• Calculated formula: C N6 Na6 O73 V15
• SMILES: NN.[O]1=C2O[V]345(=O)[O]6[V]78(=O)[O]9[V]%10%11(=O)[O]%12[V]%13%141(=O)[O]1[V]%15%16(=O)[O]%17[V]%18([O]3[V]3%19([O]%18[V]%18%20([O]%21[V]%22(O2)(=O)([O]2[V]%23(=O)([O]7[V]6(=O)(O3)[O]%22%23)[O]%10[V]2(=O)(O[V]%21([O]%15%18)(=O)[O]%14%16)[O]%11%13)[O]%19%20)=O)=O)(=O)[O]5[V]1%17(=O)O[V]9%12(=O)[O]48.O.[Na+].O.[Na+].O.O.[Na+].O.O.O.O.NN.NN.O.[Na+].O.O.[Na+].O.O.[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Carbonate encapsulation from dissolved atmospheric CO₂ into a polyoxovanadate capsule.
• Authors of publication: Mulkapuri, Sateesh; Kurapati, Sathish Kumar; Das, Samar K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 24
• Pages of publication: 8773 - 8781
• a: 12.991 ± 0.0006 Å
• b: 12.991 ± 0.0006 Å
• c: 23.1099 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3377.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 190
• Hermann-Mauguin space group symbol: P -6 2 c
• Hall space group symbol: P -6c -2c
• Residual factor for all reflections: 0.0313
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.0788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No