Information card for entry 4516677

Structure parameters

• Formula: C38 H33 Fe N5
• Calculated formula: C38 H33 Fe N5
• SMILES: [Fe]12345([N](C6c7c([CH]2=[CH]3c2ccccc62)cccc7)=CC=[N]1C1c2c([CH]4=[CH]5c3c1cccc3)cccc2)[N]#CC.C(#N)C.C(#N)C
• 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: 16.9958 ± 0.0007 Å
• b: 10.2025 ± 0.0005 Å
• c: 17.6294 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3056.9 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No