Information card for entry 1542327

Structure parameters

• Common name: Co(terpy)2(TCNQ)3_MeCN
• Chemical name: Cobalt(II) bis(2,2';6',2"-terpyridine) tetracyanoquinodimethanide mono 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: 18.967 ± 0.003 Å
• b: 8.6864 ± 0.0012 Å
• c: 33.532 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5524.6 ± 1.4 ų
• Cell temperature: 130.15 K
• Ambient diffraction temperature: 130 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: 0.0854
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 0.872
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No