Information card for entry 4346744

Structure parameters

• Formula: C30 H24 Cl2 Fe N6 O9
• Calculated formula: C30 H22 Cl2 Fe N6 O9
• SMILES: [Fe]1234([n]5ccccc5c5[n]1c(ccc5)c1[n]2cccc1)[n]1ccccc1c1[n]3c(ccc1)c1[n]4cccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=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: 8.7293 ± 0.0004 Å
• b: 8.7613 ± 0.0005 Å
• c: 38.725 ± 0.002 Å
• α: 90°
• β: 91.95 ± 0.003°
• γ: 90°
• Cell volume: 2960 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0878
• Residual factor for significantly intense reflections: 0.0785
• Weighted residual factors for significantly intense reflections: 0.1769
• Weighted residual factors for all reflections included in the refinement: 0.18
• Goodness-of-fit parameter for all reflections included in the refinement: 1.231
• Diffraction radiation wavelength: 0.7749 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No