Information card for entry 7709641

Structure parameters

• Chemical name: [2,6-Bis((S)-4-isopropyl-4,5-dihydrothiazol-2-yl)pyridine]- [2,6-Bis((R)-4-isopropyl-4,5-dihydroxazol-2-yl)pyridine]iron(II) diperchlorate acetonitrile solvate
• Formula: C36 H49 Cl2 Fe N7 O10 S2
• Calculated formula: C36 H49 Cl2 Fe N7 O10 S2
• Title of publication: Heteroleptic iron(ii) complexes of chiral 2,6-bis(oxazolin-2-yl)-pyridine (PyBox) and 2,6-bis(thiazolin-2-yl)pyridine ligands – the interplay of two different ligands on the metal ion spin sate
• Authors of publication: Shahid, Namrah; Burrows, Kay E.; Pask, Christopher M.; Cespedes, Oscar; Howard, Mark J.; McGowan, Patrick C.; Halcrow, Malcolm A.
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 11.3515 ± 0.0001 Å
• b: 18.6328 ± 0.0003 Å
• c: 20.5925 ± 0.0003 Å
• α: 90°
• β: 102.246 ± 0.001°
• γ: 90°
• Cell volume: 4256.42 ± 0.1 ų
• Cell temperature: 130.01 ± 0.1 K
• Ambient diffraction temperature: 130.01 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1545
• Weighted residual factors for all reflections included in the refinement: 0.1571
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No