Information card for entry 7032075

Structure parameters

• Formula: C40 H26 Cl6 Fe N8 O
• Calculated formula: C40 H26 Cl6 Fe N8 O
• SMILES: [Fe]1234([n]5cccc6c5c5[n]1c(ccc5cc6)c1n2c2c(n1)cccc2)[n]1cccc2c1c1[n]3c(ccc1cc2)c1n4c2c(n1)cccc2.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.O
• 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: 12.4989 ± 0.0002 Å
• b: 22.3803 ± 0.0005 Å
• c: 13.5727 ± 0.0003 Å
• α: 90°
• β: 92.489 ± 0.002°
• γ: 90°
• Cell volume: 3793.1 ± 0.13 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0551
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1297
• Weighted residual factors for all reflections included in the refinement: 0.1349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No