Information card for entry 2224477

Structure parameters

• Chemical name: Pentakis(L-prolinium) dodecatungstoborate trihydrate
• Formula: C25 H56 B N5 O53 W12
• Calculated formula: C25 H50 B N5 O53 W12
• SMILES: [W]1234([O]56[W]78(O2)(O[W]29%10([O]%11%12[W]%13(O1)(O2)(O[W]12([O]%14%15[W]%16%17(O[W]5(O3)(O7)(O[W]35([O]7([W](O8)(O9)(O3)(O[W]37(O[W]%11(O%13)(O%10)(O[W]%14(O2)(O%17)(O3)=O)=O)(O5)=O)=O)[B]6%12%15)(O%16)=O)=O)(O1)=O)(O4)=O)=O)=O)=O)=O.OC(=O)[C@H]1[NH2+]CCC1.O.O.O.O=C(O)[C@H]1[NH2+]CCC1.O=C(O)[C@H]1[NH2+]CCC1.OC(=O)[C@H]1[NH2+]CCC1.OC(=O)[C@H]1[NH2+]CCC1
• Title of publication: Pentakis(<small>L</small>-prolinium) dodecatungstoborate trihydrate
• Authors of publication: Raissi Shabari, Akbar; Pourayoubi, Mehrdad; Ghamari, Dena
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: m1586
• a: 12.9135 ± 0.0003 Å
• b: 21.6013 ± 0.0005 Å
• c: 22.2343 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6202.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes