Information card for entry 4314658

Structure parameters

• Formula: C30 H30 N6 P S3 V
• Calculated formula: C30 H30 N6 P S3 V
• SMILES: [V]123(Sc4c([P]1(c1c(S2)cccc1)c1c(S3)cccc1)cccc4)([n]1ccn(c1)C)([n]1ccn(c1)C)[n]1ccn(c1)C
• 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: 9.604 ± 0.003 Å
• b: 10.305 ± 0.004 Å
• c: 15.223 ± 0.006 Å
• α: 90°
• β: 92.857 ± 0.008°
• γ: 90°
• Cell volume: 1504.7 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.193
• Residual factor for significantly intense reflections: 0.0813
• Weighted residual factors for significantly intense reflections: 0.19
• Weighted residual factors for all reflections included in the refinement: 0.2734
• Goodness-of-fit parameter for all reflections included in the refinement: 0.885
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No