Information card for entry 7007801

Structure parameters

• Formula: C74 H67 B2 Co F8 N5 P4 S8
• Calculated formula: C74 H67 B2 Co F8 N5 P4 S8
• SMILES: [Co]12([P](C3=C(SC(S3)=C3SC(=C(S3)C)C)[P]2(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)C2=C([P]1(c1ccccc1)c1ccccc1)SC(S2)=C1SC(=C(S1)C)C)[N]#CC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].C(#N)C.CC#N.CC#N.C(#N)C
• Title of publication: A series of complexes of the phosphorus-based TTF ligand o-P2 with the metal ions Fe(II), Co(II), Ni(II), Pd(II), Pt(II), and Ag(I).
• Authors of publication: Uzelmeier, Calvin E.; Smucker, Bradley W.; Reinheimer, Eric W.; Shatruk, Mikhail; O'Neal, Amanda W; Fourmigué, Marc; Dunbar, Kim R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 44
• Pages of publication: 5259 - 5268
• a: 17.42 ± 0.004 Å
• b: 19.241 ± 0.004 Å
• c: 23.198 ± 0.005 Å
• α: 90°
• β: 101.12 ± 0.03°
• γ: 90°
• Cell volume: 7629 ± 3 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1703
• Residual factor for significantly intense reflections: 0.0826
• Weighted residual factors for significantly intense reflections: 0.226
• Weighted residual factors for all reflections included in the refinement: 0.2951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No