Information card for entry 7008502

Structure parameters

• Formula: C10 H58 Cl Fe2 N5 O46 Si W10
• Calculated formula: C10 H40 Cl Fe2 N5 O46 Si W10
• SMILES: [W]1234(O[Fe]567(O[W]89(O[W]%10%11%12(O[W]%13%14%15([O]%16%10[W]%10(O%11)(O[Fe]%11(Cl)(O[W]%17%18(O[W]%19%20(O[W]%21%22(O[W]([O]%17%19[Si]%16([O]5%21[W](O6)(O%14)(O%12)(O%22)=O)[O]19%11)(=O)(O%18)(O%20)O4)(O7)=O)(O%13)=O)(O%10)=O)(O8)O3)(O%15)=O)=O)=O)(O2)=O)=O)=O.O.O.O.O.O.O.O.[NH2+](C)C.[NH2+](C)C.[NH2+](C)C.[NH2+](C)C.[NH2+](C)C
• Title of publication: Asymmetric terminal ligation on substituted sites in a disorder-free Keggin anion, [beta-SiFe2W10O36(OH)2(H2O)Cl]5-.
• Authors of publication: Botar, Bogdan; Geletii, Yurii V.; Kögerler, Paul; Musaev, Djamaladdin G.; Morokuma, Keiji; Weinstock, Ira A.; Hill, Craig L.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 11
• Pages of publication: 2017 - 2021
• a: 17.0964 ± 0.0013 Å
• b: 15.4668 ± 0.0012 Å
• c: 19.7589 ± 0.0015 Å
• α: 90°
• β: 90.348 ± 0.002°
• γ: 90°
• Cell volume: 5224.7 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0755
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1485
• Weighted residual factors for all reflections included in the refinement: 0.1518
• Goodness-of-fit parameter for all reflections included in the refinement: 1.206
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No