Information card for entry 7109020

Structure parameters

• Formula: C45 H68 N3 O2 S V
• Calculated formula: C45 H68 N3 O2 S V
• SMILES: [V]1(Oc2c(cccc2C(C)C)C(C)C)(N(c2c(cccc2C(C)C)C(C)C)C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)N=S.O(CC)CC
• Title of publication: A four-coordinate thionitrosyl complex of vanadium
• Authors of publication: Ba L. Tran; Rick Thompson; Soumya Ghosh; Xinfeng Gao; Chun-Hsing Chen; Mu-Hyun Baik; Daniel J. Mindiola
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 2768
• a: 11.9142 ± 0.0017 Å
• b: 21.113 ± 0.003 Å
• c: 18.224 ± 0.003 Å
• α: 90°
• β: 107.722 ± 0.003°
• γ: 90°
• Cell volume: 4366.6 ± 1.1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for all reflections: 0.145
• Weighted residual factors for significantly intense reflections: 0.1207
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0148
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No