Information card for entry 7014614

Structure parameters

• Formula: C50 H44 B Co N7 S2
• Calculated formula: C50 H44 B Co N7 S2
• SMILES: [Co]123([S]=C(S1)N(CC)CC)[n]1n([BH](n4[n]2c(cc4c2ccccc2)c2ccccc2)n2[n]3c(cc2c2ccccc2)c2ccccc2)c(cc1c1ccccc1)c1ccccc1
• Title of publication: Redox-active nickel and cobalt tris(pyrazolyl)borate dithiocarbamate complexes: air-stable Co(II) dithiocarbamates.
• Authors of publication: Harding, David J.; Harding, Phimphaka; Dokmaisrijan, Supaporn; Adams, Harry
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 6
• Pages of publication: 1313 - 1321
• a: 14.076 ± 0.002 Å
• b: 25.405 ± 0.004 Å
• c: 12.598 ± 0.0019 Å
• α: 90°
• β: 103.749 ± 0.009°
• γ: 90°
• Cell volume: 4376 ± 1.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0971
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1168
• 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