Information card for entry 7114401

Structure parameters

• Formula: C36 H54 N3 S V
• Calculated formula: C36 H54 N3 S V
• SMILES: [V](=S)(N(c1cc(cc(c1)C)C)C(C)(C)C)(N(c1cc(cc(c1)C)C)C(C)(C)C)N(c1cc(cc(c1)C)C)C(C)(C)C
• Title of publication: Vanadium nitride functionalization and denitrogenation by carbon disulfide and dioxideElectronic supplementary information (ESI) available: synthetic, spectroscopic, analytical, and computational results for all new complexes. Fig. S1: frontier orbitals of model anions: See http://www.rsc.org/suppdata/cc/b1/b111550m/
• Authors of publication: Brask, Justin K.; Durà-Vilà, Víctor; Diaconescu, Paula L.; Cummins, Christopher C.
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 8
• Pages of publication: 902
• a: 30.398 ± 0.005 Å
• b: 10.645 ± 0.002 Å
• c: 22.194 ± 0.004 Å
• α: 90°
• β: 93.515 ± 0.003°
• γ: 90°
• Cell volume: 7168 ± 2 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0888
• Residual factor for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections: 0.1606
• Weighted residual factors for significantly intense reflections: 0.1608
• Goodness-of-fit parameter for all reflections: 1.435
• Goodness-of-fit parameter for significantly intense reflections: 1.441
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No