Information card for entry 1542323

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(c6[n]2c(c2[n]1cccc2)ccc6)cccc5)[n]1c(c2[n]3cccc2)cccc1c1[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: 18.9411 ± 0.001 Å
• b: 8.6917 ± 0.0004 Å
• c: 33.5158 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5517.7 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0796
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No