Information card for entry 7058509

Structure parameters

• Chemical name: Compound 2
• Formula: Cl N8 Na5 O64 V18
• Calculated formula: Cl N8 Na5 O64 V18
• SMILES: NN.NN.O[V]123[O]4[V]56([O]2[V]27(=O)[O]8[V]9%10([O]2[V]2%11([O]%12[V]%13%14([O]%15[V]%16%17([O]%18[V]([O]%102)([O]2[V]%10%19([O]9[V]98([O]3[V]3([O]1[V]18([O]3[V]3(=O)([O]%19[V]%182([O]%163)=O)[O]1[V]12([O]%17[V]3%15(=O)[O]1[V]4([O]5[V]%12([O]%143)(=O)[O]67)(=O)[O]82)=O)=O)([O]%109)=O)=O)=O)([O]%11%13)=O)=O)=O)=O)=O)=O.[Na+].O.[Cl-].O.O.O.O.O.O.O.NN.NN.[Na+].O.[Na+].O.O.[Na+].O.O.[Na+].O.O.O.O.O.O.O.O.O
• Title of publication: A fully reduced {V18IVO42} host and VO43‒, Cl‒ as guest anions: synthesis, characterization and proton conductivity
• Authors of publication: Mulkapuri, Sateesh; Kurapati, Sathish Kumar; Mukhopadhyay, Subhabrata -; Das, Samar K.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2019
• a: 12.8267 ± 0.0008 Å
• b: 12.8267 ± 0.0008 Å
• c: 33.368 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4754.3 ± 0.5 ų
• Cell temperature: 301 ± 2 K
• Ambient diffraction temperature: 301 ± 2 K
• Number of distinct elements: 5
• Space group number: 152
• Hermann-Mauguin space group symbol: P 31 2 1
• Hall space group symbol: P 31 2"
• Residual factor for all reflections: 0.0296
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No