Information card for entry 4123041

Structure parameters

• Formula: C112 H156 K4 N4 O12 V2
• Calculated formula: C112 H156 K4 N4 O12 V2
• SMILES: [N]123[V]45(N(c6ccc(cc6)C)c6c(Cc7c(c(cc(c7)C)C(C)(C)C)[O]47)cc(cc6Cc4c([O]([K]26[O](C)CC[O]6C)[K]237[O](C)CC[O]2C)c(cc(c4)C)C(C)(C)C)C(C)(C)C)[N]23[V]415N(c1c(Cc5c(c(cc(c5)C)C(C)(C)C)[O]45)cc(cc1Cc1c([O]([K]24[O](C)CC[O]4C)[K]235[O](C)CC[O]2C)c(cc(c1)C)C(C)(C)C)C(C)(C)C)c1ccc(cc1)C.c1(ccccc1)C.c1(ccccc1)C
• Title of publication: Nitrogen Atom Transfer from a Dinitrogen-Derived Vanadium Nitride Complex to Carbon Monoxide and Isocyanide.
• Authors of publication: Ishida, Yutaka; Kawaguchi, Hiroyuki
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Pages of publication: 141125125639001
• a: 13.5984 ± 0.0017 Å
• b: 15.999 ± 0.002 Å
• c: 26.25 ± 0.003 Å
• α: 91.7738 ± 0.0014°
• β: 100.245 ± 0.002°
• γ: 100.191 ± 0.002°
• Cell volume: 5519.8 ± 1.2 ų
• Cell temperature: 123.15 K
• Ambient diffraction temperature: 123.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0817
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1473
• Weighted residual factors for all reflections included in the refinement: 0.1622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No