Information card for entry 4346743

Structure parameters

• Formula: C41 H33 Cl3 Fe N8 O11
• Calculated formula: C41 H33 Cl3 Fe N8 O11
• SMILES: [Fe]1234([n]5[nH]c(c6c(O)cccc6)cc5c5[n]1c(ccc5)c1[n]2[nH]c(c1)c1ccccc1O)[n]1ccccc1c1[n]3c(cc(Cl)c1)c1[n]4cccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O=C(C)C
• Title of publication: Homoleptic versus Heteroleptic Formation of Mononuclear Fe(II) Complexes with Tris-Imine Ligands.
• Authors of publication: Barrios, Leoní A; Bartual-Murgui, Carlos; Peyrecave-Lleixà, Eugènia; Le Guennic, Boris; Teat, Simon J.; Roubeau, Olivier; Aromí, Guillem
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 9
• Pages of publication: 4110 - 4116
• a: 8.6059 ± 0.0004 Å
• b: 23.091 ± 0.0009 Å
• c: 10.8988 ± 0.0004 Å
• α: 90°
• β: 103.08 ± 0.003°
• γ: 90°
• Cell volume: 2109.61 ± 0.15 ų
• Cell temperature: 350 ± 2 K
• Ambient diffraction temperature: 350 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No