Information card for entry 7212638

Structure parameters

• Formula: C36 H35 Br3 Co N7 O3
• Calculated formula: C36 H35 Br3 Co N7 O3
• SMILES: [Br-].[Br-].[Br-].[Co]1234([n]5ccccc5c5[n]1c(cc(c5)OCC)c1[n]2cccc1)[n]1ccccc1c1[n]3c(cc(c1)OCC)c1[n]4cccc1.N#CC.O
• Title of publication: Turning {M(tpy)2}n+ embraces and CH⋯π interactions on and off in homoleptic cobalt(ii) and cobalt(iii) bis(2,2′:6′,2″-terpyridine) complexes
• Authors of publication: Constable, Edwin C.; Harris, Kate; Housecroft, Catherine E.; Neuburger, Markus; Zampese, Jennifer A.
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 2949
• a: 14.7647 ± 0.0004 Å
• b: 13.8679 ± 0.0003 Å
• c: 19.3849 ± 0.0005 Å
• α: 90°
• β: 110.805 ± 0.0011°
• γ: 90°
• Cell volume: 3710.36 ± 0.16 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0905
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for all reflections: 0.0765
• Weighted residual factors for significantly intense reflections: 0.0567
• Weighted residual factors for all reflections included in the refinement: 0.0567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0274
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No