Information card for entry 7709643

Structure parameters

• Chemical name: [2,6-Bis((S)-4-isopropyl-4,5-dihydrothiazol-2-yl)pyridine]-[2,6-bis(1H-benzimidazol-2-yl)pyridine]iron(II) diperchlorateacetonitrile diethyl ether solvate
• Formula: C42 H49 Cl2 Fe N9 O9 S2
• Calculated formula: C42 H49 Cl2 Fe N9 O9 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: 9.0025 ± 0.0003 Å
• b: 24.0613 ± 0.0009 Å
• c: 11.255 ± 0.0005 Å
• α: 90°
• β: 106.649 ± 0.004°
• γ: 90°
• Cell volume: 2335.76 ± 0.16 ų
• Cell temperature: 130 ± 0.1 K
• Ambient diffraction temperature: 130 ± 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: 0.069
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No