Information card for entry 4324480

Structure parameters

• Formula: C94 H180 N6 O76 P6 W18 Zr2
• Calculated formula: C62 N4 O76 P6 W18 Zr2
• SMILES: c1(ccccc1)P12=[O][W]345(=O)O[W]67(=O)O[W]89(=O)O[W]%10%11(=O)([O]=P%12%13O[W]%14%15(=O)(O%10)O[W](=O)(O8)([O]=P(c8ccccc8)(O%14)O[Zr]8%10%14(O[Zr]%16%17([O]=[W](=O)(O%11)(O%15)O[W](=O)(O7)(=[O]%16)(O%12)O3)([O]=CN(C)C)([O]=P3(c7ccccc7)O[W]7%11%12(=O)O[W]%15%16(=O)O[W]%18%19(=O)O[W]%20%21(=O)([O]=P%22%23O[W]%24(=O)(O%20)(O[W](=O)(O%18)([O]=P(O%17)(c%17ccccc%17)O%24)O[W](=O)(O%19)(O%11)(O3)[O]%12%23)O[W](=O)(O%21)(=[O]8)O[W](=O)(O%16)(=[O]%10)(O%22)O7)O%15)O%14)([O]=CN(C)C)O2)O[W](=O)(O9)(O4)(O1)[O]5%13)O6.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Insights into the Coordination Chemistry of Phosphonate Derivatives of Heteropolyoxotungstates
• Authors of publication: Richard Villanneau; David Racimor; Elisabeth Messner-Henning; Hélène Rousselière; Sébastien Picart; René Thouvenot; Anna Proust
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 1164 - 1166
• a: 24.2257 ± 0.0014 Å
• b: 24.138 ± 0.007 Å
• c: 15.099 ± 0.003 Å
• α: 90°
• β: 102.763 ± 0.01°
• γ: 90°
• Cell volume: 8611 ± 3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1085
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1599
• Weighted residual factors for all reflections included in the refinement: 0.1865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No