Information card for entry 4500775

Structure parameters

• Formula: C33 H40 Cl6 Co N2 O2 S
• Calculated formula: C33 H40 Cl6 Co N2 O2 S
• SMILES: [Co]12345678([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)[c]1([c]8([c]7([c]6([c]51C)C)C)C)C.s1nc2C(=O)c3ccccc3C(=O)c2n1.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• Title of publication: [TDNQ][CoCp*2] and [TDNQ]3[CoCp2]2; Radical Anions of a 1,2,5-Thiadiazolo-naphthoquinone
• Authors of publication: Morgan, Ian S.; Jennings, Michael; Vindigni, Alessandro; Clérac, Rodolphe; Preuss, Kathryn E.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 6
• Pages of publication: 2520
• a: 10.359 ± 0.003 Å
• b: 11.832 ± 0.003 Å
• c: 15.753 ± 0.004 Å
• α: 90.486 ± 0.005°
• β: 102.525 ± 0.004°
• γ: 105.695 ± 0.004°
• Cell volume: 1809.9 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1389
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1424
• Weighted residual factors for all reflections included in the refinement: 0.1727
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No