Information card for entry 4350719

Structure parameters

• Common name: cwmwm03
• Formula: C19 H18 Cl2 Fe N3 O2 S
• Calculated formula: C19 H18 Cl2 Fe N3 O2 S
• SMILES: [Fe]123(Cl)(Cl)OS(=O)c4c(C[N]1(Cc1[n]2cccc1)Cc1[n]3cccc1)cccc4
• Title of publication: Sulfinato iron(III) complex for electrocatalytic proton reduction.
• Authors of publication: Cavell, Andrew C.; Hartley, Carolyn L.; Liu, Dan; Tribble, Connor S.; McNamara, William R.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 7
• Pages of publication: 3325 - 3330
• a: 14.1819 ± 0.0015 Å
• b: 14.1819 ± 0.0015 Å
• c: 10.816 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2175.4 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.0574
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No