Information card for entry 7709646

Structure parameters

• Chemical name: [2,6-Bis((R)-4-phenyl-4,5-dihydrooxazol-2-yl)pyridine]- [2,6-Bis(benzimidazol-2-yl)pyridine]iron(II) diperchlorate acetonitrile solvate
• Formula: C44 H35 Cl2 Fe N9 O10
• Calculated formula: C44 H35 Cl2 Fe N9 O10
• SMILES: [Fe]1234([n]5c(cccc5C5=[N]2[C@@H](CO5)c2ccccc2)C2=[N]1[C@@H](CO2)c1ccccc1)[n]1c(cccc1c1[n]4c2ccccc2[nH]1)c1[n]3c2ccccc2[nH]1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].CC#N
• 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: 10.6379 ± 0.0001 Å
• b: 10.6379 ± 0.0001 Å
• c: 73.8154 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8353.31 ± 0.14 ų
• Cell temperature: 130 ± 0.1 K
• Ambient diffraction temperature: 130 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.0759
• Residual factor for significantly intense reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.1558
• Weighted residual factors for all reflections included in the refinement: 0.1585
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No