Information card for entry 1514651

Structure parameters

• Formula: C29 H27 B2 Co F8 N5 O
• Calculated formula: C29 H27 B2 Co F8 N5 O
• SMILES: [Co]1234([OH2])[n]5c(cccc5)C(c5[n]1c(C(c1[n]2cccc1)(c1[n]4cccc1)C)ccc5)(c1[n]3cccc1)C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Spin crossover or intra-molecular electron transfer in a cyanido-bridged Fe/Co dinuclear dumbbell: a matter of state
• Authors of publication: Jeon, Ie-Rang; Calancea, Sergiu; Panja, Anangamohan; Piñero Cruz, Dalice M.; Koumousi, Evangelia S.; Dechambenoit, Pierre; Coulon, Claude; Wattiaux, Alain; Rosa, Patrick; Mathonière, Corine; Clérac, Rodolphe
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 6
• Pages of publication: 2463
• a: 21.346 ± 0.005 Å
• b: 12.362 ± 0.005 Å
• c: 12.855 ± 0.004 Å
• α: 90°
• β: 120.033 ± 0.013°
• γ: 90°
• Cell volume: 2936.7 ± 1.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No