Information card for entry 4342682

Structure parameters

• Formula: C31 H38 F12 Fe N5 O P2
• Calculated formula: C31 H38 F12 Fe N5 O P2
• SMILES: c1cccc2C[N]34Cc5cccc[n]5[Fe]54(OCCCC)([n]12)[N](CC3)(Cc1cccc[n]51)Cc1ccccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Spin Crossover Behavior in a Series of Iron(III) Alkoxide Complexes.
• Authors of publication: Ortega-Villar, Norma; Guerrero-Estrada, Areli Yesareth; Piñeiro-López, Lucía; Muñoz, M Carmen; Flores-Álamo, Marcos; Moreno-Esparza, Rafael; Real, José A; Ugalde-Saldívar, Víctor M
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 7
• Pages of publication: 3413 - 3421
• a: 18.3065 ± 0.0004 Å
• b: 19.1694 ± 0.0005 Å
• c: 19.7073 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6915.8 ± 0.3 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0414
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No