Information card for entry 7705529

Structure parameters

• Formula: C55 H62 N3 O P2 S3 Si3 V
• Calculated formula: C55 H62 N3 O P2 S3 Si3 V
• SMILES: [V]123(Sc4c([P]3(c3cccc([Si](C)(C)C)c3S1)c1cccc([Si](C)(C)C)c1S2)cccc4[Si](C)(C)C)N=O.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.N#CC.N#CC
• Title of publication: The dual roles of a V(III) centre for substrate binding and oxygen atom abstraction; nitrite reduction mediated by a V(III) complex.
• Authors of publication: Pan, Hung-Ruei; Wu, Zong-Han; Kuo, Chin-Ting; Ou, Han-Jang; Lee, Gene-Hsiang; Hsu, Hua-Fen
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 41
• Pages of publication: 14393 - 14396
• a: 13.1191 ± 0.0002 Å
• b: 23.2974 ± 0.0005 Å
• c: 18.4253 ± 0.0003 Å
• α: 90°
• β: 94.8117 ± 0.0004°
• γ: 90°
• Cell volume: 5611.68 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• 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: 0.0471
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No