Information card for entry 4342830

Structure parameters

• Common name: XY05
• Formula: C53 H47 Cu F6 N9 O7 S2 V
• Calculated formula: C53 H47 Cu F6 N9 O7 S2 V
• SMILES: [Cu]123([O]=[V]456N7c8ccccc8[N]4=C(C)C=C(N5c4c([N]6=C(C=C7C)C)cccc4)C)[n]4c(C(c5[n]1cccc5)(c1[n]3c(ccc1)C(C)(c1[n]2cccc1)c1ncccc1)C)cccc4.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• 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: 18.0595 ± 0.0007 Å
• b: 15.3356 ± 0.0006 Å
• c: 20.4359 ± 0.0008 Å
• α: 90°
• β: 113.311 ± 0.002°
• γ: 90°
• Cell volume: 5197.8 ± 0.4 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: 0.0553
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No