Information card for entry 4516679

Structure parameters

• Formula: C32 H24 Cl2 Fe N2
• Calculated formula: C32 H24 Cl2 Fe N2
• SMILES: [Fe]1(Cl)(Cl)[N](C2c3c(C=Cc4c2cccc4)cccc3)=CC=[N]1C1c2c(C=Cc3c1cccc3)cccc2
• Title of publication: Low-Valent Iron Mono-Diazadiene Compounds: Electronic Structure and Catalytic Application
• Authors of publication: Lichtenberg, Crispin; Adelhardt, Mario; Gianetti, Thomas L.; Meyer, Karsten; de Bruin, Bas; Grützmacher, Hansjörg
• Journal of publication: ACS Catalysis
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 10
• Pages of publication: 6230
• a: 19.5314 ± 0.0005 Å
• b: 9.7274 ± 0.0002 Å
• c: 13.93 ± 0.0004 Å
• α: 90°
• β: 99.058 ± 0.002°
• γ: 90°
• Cell volume: 2613.55 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No