Information card for entry 7024863

Structure parameters

• Formula: C43 H58 B Co N8 S2
• Calculated formula: C43 H58 B Co N8 S2
• SMILES: [Co]12345SC(=N[N]4=C(C([NH]5CCC[NH]2C(C(=[N]3N=C(S1)NCC)C)(C)C)(C)C)C)NCC.c1cc(ccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: A hexadentate bis(thiosemicarbazonato) ligand: rhenium(V), iron(III) and cobalt(III) complexes.
• Authors of publication: Paterson, Brett M.; White, Jonathan M.; Donnelly, Paul S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 11
• Pages of publication: 2831 - 2837
• a: 10.0066 ± 0.0002 Å
• b: 18.184 ± 0.0003 Å
• c: 23.1069 ± 0.0004 Å
• α: 90°
• β: 96.265 ± 0.002°
• γ: 90°
• Cell volume: 4179.42 ± 0.13 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.114
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1276
• Weighted residual factors for all reflections included in the refinement: 0.1433
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No