Information card for entry 7037707

Structure parameters

• Formula: C14 H22 Cl2 Fe N2 O S
• Calculated formula: C14 H22 Cl2 Fe N2 O S
• SMILES: [Fe]1(Cl)(Cl)[N]2(CCOCC2)CC[NH]1CCSc1ccccc1
• Title of publication: First-row transition metal complexes of ENENES ligands: the ability of the thioether donor to impact the coordination chemistry.
• Authors of publication: Dub, Pavel A.; Scott, Brian L.; Gordon, John C.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 4
• Pages of publication: 1560 - 1571
• a: 7.0525 ± 0.0006 Å
• b: 21.2477 ± 0.0019 Å
• c: 23.0147 ± 0.0017 Å
• α: 90°
• β: 90.269 ± 0.004°
• γ: 90°
• Cell volume: 3448.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0504
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.0762
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No