Information card for entry 4516675

Structure parameters

• Formula: C35 H33 Fe N2 O3 P
• Calculated formula: C35 H33 Fe N2 O3 P
• SMILES: [Fe]12345([P](OC)(OC)OC)[N](C6c7c([CH]4=[CH]2c2ccccc62)cccc7)=CC=[N]1C1c2c([CH]5=[CH]3c3c1cccc3)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: 14.14 ± 0.0009 Å
• b: 13.3999 ± 0.0009 Å
• c: 16.5218 ± 0.001 Å
• α: 90°
• β: 112.094 ± 0.002°
• γ: 90°
• Cell volume: 2900.6 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0564
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.1352
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No