Information card for entry 4129739

Structure parameters

• Formula: C90 H120 N6 O P3 V2
• Calculated formula: C90 H120 N6 O P3 V2
• SMILES: [V]123([P]45[V]67([P]14[P]256)(N(C(=CC(=[N]7c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)N(c1ccc(cc1)C)c1ccc(cc1)C)([N](=C(C=C(N3c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)N(c1ccc(cc1)C)c1ccc(cc1)C.O(CC)CC
• Title of publication: Cyclo-P₃ Complexes of Vanadium: Redox Properties and Origin of the ³¹P NMR Chemical Shift.
• Authors of publication: Pinter, Balazs; Smith, Kyle T.; Kamitani, Masahiro; Zolnhofer, Eva M.; Tran, Ba L.; Fortier, Skye; Pink, Maren; Wu, Gang; Manor, Brian C.; Meyer, Karsten; Baik, Mu-Hyun; Mindiola, Daniel J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 48
• Pages of publication: 15247 - 15261
• a: 16.056 ± 0.002 Å
• b: 26.236 ± 0.004 Å
• c: 19.263 ± 0.003 Å
• α: 90°
• β: 90.609 ± 0.009°
• γ: 90°
• Cell volume: 8114 ± 2 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• 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: 0.0788
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1369
• Weighted residual factors for all reflections included in the refinement: 0.1566
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No