Information card for entry 4123042

Structure parameters

• Formula: C93 H127 K2 N4 O8 V2
• Calculated formula: C93 H127 K2 N4 O8 V2
• SMILES: [V]12(Oc3c(cc(cc3Cc3c(N1c1ccc(cc1)C)c(cc(c3)C(C)(C)C)Cc1c([O]23)c(cc(c1)C)C(C)(C)C)C)C(C)(C)C)=[N]1[K]32([O](C)CC[O]2C)[N]2=[V]34[O](c5c(cc(cc5Cc5c(N4c4ccc(cc4)C)c(cc(c5)C(C)(C)C)Cc4c(O3)c(cc(c4)C)C(C)(C)C)C)C(C)(C)C)[K]123[O](C)CC[O]3C.CCCCCC
• 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: 17.064 ± 0.002 Å
• b: 17.2356 ± 0.0015 Å
• c: 18.934 ± 0.002 Å
• α: 116.88 ± 0.009°
• β: 96.196 ± 0.009°
• γ: 109.314 ± 0.009°
• Cell volume: 4462.8 ± 1.1 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 ± 2 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: 0.1711
• Residual factor for significantly intense reflections: 0.0736
• Weighted residual factors for significantly intense reflections: 0.1494
• Weighted residual factors for all reflections included in the refinement: 0.2237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No