Information card for entry 4314657

Structure parameters

• Formula: C33 H34 N2 O2 P S3 V
• Calculated formula: C33 H26 N2 O2 P S3 V
• SMILES: [V]1234([P](c5c(S2)ccc(c5)C)(c2c(S1)ccc(c2)C)c1cc(ccc1S3)C)[n]1c(cccc1)c1[n]4cccc1.O=COC
• Title of publication: Family of V(III)-Tristhiolato Complexes Relevant to Functional Models of Vanadium Nitrogenase: Synthesis and Electronic Structure Investigations by Means of High-Frequency and -Field Electron Paramagnetic Resonance Coupled to Quantum Chemical Computations.
• Authors of publication: Shengfa Ye; Frank Neese; Andrew Ozarowski; Dmitry Smirnov; J. Krzystek; Joshua Telser; Ju-Hsiou Liao; Chen-Hsiung Hung; Wei-Chen Chu; Yi-Feng Tsai; Rong-Chin Wang; Kun-Yuan Chen; Hua-Fen Hsu
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 977 - 988
• a: 9.2708 ± 0.0007 Å
• b: 9.7822 ± 0.0007 Å
• c: 18.2902 ± 0.0013 Å
• α: 85.764 ± 0.001°
• β: 83.408 ± 0.001°
• γ: 78.49 ± 0.001°
• Cell volume: 1612.4 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0679
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1378
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No