Information card for entry 7032076

Structure parameters

• Formula: C40 H28 B2 F8 Fe N8
• Calculated formula: C40 H28 B2 F8 Fe N8
• SMILES: [B](F)(F)(F)[F-].c12c3c4c(cc1)ccc1[n]4[Fe]45([n]3c(cc2)C)([n]2c1[nH]c1c2cccc1)[n]1c(ccc2c1c1c(cc2)ccc([n]41)c1[n]5c2c([nH]1)cccc2)C.[B](F)(F)(F)[F-]
• Title of publication: Control of the spin state by charge and ligand substitution: two-step spin crossover behaviour in a novel neutral iron(ii) complex.
• Authors of publication: Seredyuk, Maksym; Znovjyak, Kateryna O.; Kusz, Joachim; Nowak, Maria; Muñoz, M Carmen; Real, Jose Antonio
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 43
• Pages of publication: 16387 - 16394
• a: 17.304 ± 0.0009 Å
• b: 11.3617 ± 0.0006 Å
• c: 19.0159 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3738.6 ± 0.3 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1354
• Residual factor for significantly intense reflections: 0.087
• Weighted residual factors for significantly intense reflections: 0.1937
• Weighted residual factors for all reflections included in the refinement: 0.241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No