Information card for entry 7128707

Structure parameters

• Formula: C135 H191 K2 N5 O14 V2
• Calculated formula: C129 H177 K2 N5 O14 V2
• SMILES: [V]123[N](=C4C(=[N](c5c(cccc5C)C)[K]5([O]2c2c(cc(cc2Cc2c(N1c1ccc(cc1)C)c(cc(c2)C(C)(C)C)Cc1c(O3)c(cc(c1)C)C(C)(C)C)C)C(C)(C)C)[O](C)CC[O]5C)C4=[N]([V]12N(c3c(cc(cc3Cc3c(O2)c(cc(c3)C)C(C)(C)C)C(C)(C)C)Cc2c(O1)c(cc(c2)C)C(C)(C)C)c1ccc(cc1)C)c1c(cccc1C)C)c1c(cccc1C)C.[K]123([O](CCOC)C)([O](C)CC[O]1C)([O](C)CC[O]2C)[O](C)CC[O]3C
• Title of publication: Systematic reductive oligomerization of isocyanides with a vanadium(ii) complex.
• Authors of publication: Hasegawa, Sui; Ishida, Yutaka; Kawaguchi, Hiroyuki
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 67
• Pages of publication: 8296 - 8299
• a: 16.6092 ± 0.0006 Å
• b: 17.7479 ± 0.0006 Å
• c: 22.6639 ± 0.0007 Å
• α: 78.203 ± 0.003°
• β: 88.731 ± 0.003°
• γ: 83.903 ± 0.003°
• Cell volume: 6502.7 ± 0.4 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.156
• Residual factor for significantly intense reflections: 0.0797
• Weighted residual factors for significantly intense reflections: 0.179
• Weighted residual factors for all reflections included in the refinement: 0.2236
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No