Information card for entry 4500774

Structure parameters

• Formula: C50 H32 Co2 N6 O6 S3
• Calculated formula: C50 H32 Co2 N6 O6 S3
• SMILES: [Co]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]8[cH]7[cH]6[cH]51.[Co]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81.s1nc2C(=O)c3ccccc3C(=O)c2n1.s1nc2C(=O)c3ccccc3C(=O)c2n1.s1nc2C(=O)c3ccccc3C(=O)c2n1
• 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: 10.601 ± 0.002 Å
• b: 12.185 ± 0.002 Å
• c: 16.651 ± 0.003 Å
• α: 78.53 ± 0.03°
• β: 77.04 ± 0.03°
• γ: 80.68 ± 0.03°
• Cell volume: 2038.6 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0604
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No