Information card for entry 7234433

Structure parameters

• Common name: Co(pyterpy)2(TCNQ)2_MeCN_MeOH
• Chemical name: Cobalt(II) bis-(4?-(4???-pyridyl)- 2,2?:6?,2??-terpyridine) tetracyanoquinodimethane acetonitrile methanol
• Formula: C67 H43 Co N17 O
• Calculated formula: C67 H43 Co N17 O
• SMILES: [Co]1234([n]5c(cc(cc5c5[n]1cccc5)c1ccncc1)c1[n]2cccc1)[n]1c(cc(cc1c1[n]4cccc1)c1ccncc1)c1[n]3cccc1.N#CC(C#N)=C1C=CC(C=C1)=C(C#N)C#N.N#CC(C#N)=C1C=CC(C=C1)=C(C#N)C#N.N#CC.OC
• Title of publication: Structural distortions of the spin-crossover material [Co(pyterpy)2](TCNQ)2 mediated by supramolecular interactions
• Authors of publication: Xuan Zhang; Haomiao Xie; Maria Ballesteros-Rivas; Zhao-Xi Wang; Kim R. Dunbar
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2015
• Journal volume: 3
• Pages of publication: 9292 - 9298
• a: 8.939 ± 0.003 Å
• b: 13.632 ± 0.005 Å
• c: 24.204 ± 0.008 Å
• α: 76.313 ± 0.004°
• β: 81.95 ± 0.004°
• γ: 87.007 ± 0.004°
• Cell volume: 2836.9 ± 1.7 ų
• Cell temperature: 110.15 K
• Ambient diffraction temperature: 110.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0676
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No