Information card for entry 4079395

Structure parameters

• Formula: C47 H42 Cl2 Co F6 P
• Calculated formula: C47 H42 Cl2 Co F6 P
• SMILES: [Co]1234567([c]8([cH]1[cH]2[cH]3[cH]48)/C=C/c1ccc[cH+]cc1)[C]1(=[C]5([C]6(=[C]71c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C.[P](F)(F)(F)(F)(F)[F-].C(Cl)Cl
• Title of publication: Dipolar Sesquifulvalene Compounds with (Tetraaryl-η4-cyclobutadiene)(η5- cyclopentadienediyl)cobalt(I) Complex Units as Electron Donors
• Authors of publication: Dabek, Sven; Prosenc, Marc Heinrich; Heck, Jürgen
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 19
• Pages of publication: 6911
• a: 11.969 ± 0.002 Å
• b: 12.806 ± 0.003 Å
• c: 13.689 ± 0.003 Å
• α: 86.24 ± 0.03°
• β: 79.13 ± 0.03°
• γ: 88.55 ± 0.03°
• Cell volume: 2055.9 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1388
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1316
• Weighted residual factors for all reflections included in the refinement: 0.1582
• Goodness-of-fit parameter for all reflections included in the refinement: 0.936
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No