Information card for entry 7011043

Structure parameters

• Formula: C55 H66 Cl Co3 N5 P2 S3
• Calculated formula: C55 H64 Cl Co3 N5 P2 S3
• SMILES: [Co]12345([Co]678([Co]1([S]6=C8N(CC)CC)([S]2=C4N(CC)CC)([S]37)Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)C5=N(=CC)CC)[P](c1ccccc1)(c1ccccc1)c1ccccc1.CC#N.C(#N)C
• Title of publication: A novel trinuclear cobalt complex comprising moieties derived from single and double C–S bond cleavage of diethyldithiocarbamate
• Authors of publication: Fan, Xiaoling; Cao, Rong; Hong, Maochun; Su, Weiping; Sun, Daofeng
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2001
• Journal issue: 20
• Pages of publication: 2961
• a: 15.471 ± 0.004 Å
• b: 25.898 ± 0.009 Å
• c: 28.726 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11510 ± 6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1997
• Residual factor for significantly intense reflections: 0.0807
• Weighted residual factors for significantly intense reflections: 0.1354
• Weighted residual factors for all reflections included in the refinement: 0.1798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No