Information card for entry 4516676

Structure parameters

• Formula: C56 H53 Fe N2 P
• Calculated formula: C56 H53 Fe N2 P
• SMILES: [Fe]12345([P](c6ccccc6)(c6ccccc6)c6ccccc6)[N](C6c7ccccc7[CH]3=[CH]2c2c6cccc2)=CC=[N]1C1c2ccccc2[CH]4=[CH]5c2ccccc12.C(CC)CCC
• 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: 16.7305 ± 0.0015 Å
• b: 14.4122 ± 0.0007 Å
• c: 17.4229 ± 0.0008 Å
• α: 90°
• β: 93.471 ± 0.006°
• γ: 90°
• Cell volume: 4193.4 ± 0.5 ų
• Cell temperature: 106.2 ± 0.2 K
• Ambient diffraction temperature: 106.2 ± 0.2 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: 0.1173
• Residual factor for significantly intense reflections: 0.0785
• Weighted residual factors for significantly intense reflections: 0.1558
• Weighted residual factors for all reflections included in the refinement: 0.1723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No