Information card for entry 1514652

Structure parameters

• Formula: C22 H15 F0 Fe N8 O
• Calculated formula: C22 H13 Fe N8 O
• SMILES: [Fe]12([n]3c([nH]c4ccccc34)c3[n]1c(ccc3)c1[nH]c3ccccc3[n]21)(C#N)(C#N)C#N.O
• 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: 10.9398 ± 0.0012 Å
• b: 22.107 ± 0.003 Å
• c: 16.8809 ± 0.0019 Å
• α: 90°
• β: 92.003 ± 0.006°
• γ: 90°
• Cell volume: 4080.1 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0912
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1327
• Weighted residual factors for all reflections included in the refinement: 0.1563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No