Information card for entry 1542325

Structure parameters

• Common name: Co(terpy)2(TCNQ)3(CH3CN)
• Chemical name: Cobalt(II) bis(2,2?:6?,2??-terpyridine) tri-7,7,8,8-tetracyanoquinodimethanide acetonitrile
• Formula: C68 H37 Co N19
• Calculated formula: C68 H37 Co N19
• SMILES: [Co]1234([n]5c(cccc5c5[n]2cccc5)c2[n]1cccc2)[n]1c(cccc1c1[n]3cccc1)c1[n]4cccc1.N#CC(=C1C=CC(=C(C#N)C#N)C=C1)C#N.N#CC(=C1C=CC(=C(C#N)C#N)C=C1)C#N.N#CC(C#N)=C1C=CC(=C(C#N)C#N)C=C1.CC#N
• Title of publication: A cobalt(ii) spin-crossover compound with partially charged TCNQ radicals and an anomalous conducting behavior
• Authors of publication: Zhang, Xuan; Wang, Zhao-Xi; Xie, Haomiao; Li, Ming-Xing; Woods, Toby J.; Dunbar, Kim R.
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 2
• Pages of publication: 1569
• a: 18.969 ± 0.006 Å
• b: 8.681 ± 0.003 Å
• c: 33.397 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5499 ± 3 ų
• Cell temperature: 180.15 K
• Ambient diffraction temperature: 180.15 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1258
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 0.845
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No