Information card for entry 4342827

Structure parameters

• Common name: XW-VOFe
• Formula: C53 H49 F6 Fe N9 O8 S2 V
• Calculated formula: C53 H49 F6 Fe N9 O8 S2 V
• SMILES: [Fe]1234([O]=[V]567N8c9ccccc9N5C(=CC(=[N]6c5ccccc5[N]7=C(C=C8C)C)C)C)[n]5c(cccc5C(c5[n]3cccc5)(c3[n]4cccc3)C)C(c3[n]1cccc3)(c1[n]2cccc1)C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.O
• Title of publication: Synthesis of Unsupported d(1)-d(x) Oxido-Bridged Heterobimetallic Complexes Containing V(IV): A New Direction for Metal-to-Metal Charge Transfer.
• Authors of publication: Wu, Xinyuan; Huang, Tao; Lekich, Travis T.; Sommer, Roger D.; Weare, Walter W.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 11
• Pages of publication: 5322 - 5328
• a: 18.3672 ± 0.0011 Å
• b: 15.7643 ± 0.001 Å
• c: 18.8744 ± 0.0011 Å
• α: 90°
• β: 113.486 ± 0.002°
• γ: 90°
• Cell volume: 5012.3 ± 0.5 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.052
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No