Information card for entry 4346741

Structure parameters

• Formula: C42 H30 Cl2 Fe N10 O10
• Calculated formula: C42 H30 Cl2 Fe N10 O10
• SMILES: [Fe]1234([n]5[nH]c(c6ccccc6O)cc5c5[n]1c(ccc5)c1[n]2[nH]c(c1)c1ccccc1O)[n]1c2ccccc2[nH]c1c1[n]3c(ccc1)c1[nH]c2ccccc2[n]41.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• 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: 11.627 ± 0.002 Å
• b: 15.143 ± 0.004 Å
• c: 23.591 ± 0.004 Å
• α: 100.779 ± 0.014°
• β: 94.543 ± 0.011°
• γ: 99.059 ± 0.014°
• Cell volume: 4004.1 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1976
• Residual factor for significantly intense reflections: 0.1725
• Weighted residual factors for significantly intense reflections: 0.4277
• Weighted residual factors for all reflections included in the refinement: 0.4434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.328
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No