Information card for entry 4506588

Structure parameters

• Formula: C29 H29 Fe N9
• Calculated formula: C29 H29 Fe N9
• SMILES: C1=CN2c3cccc4[n]3[Fe](=C3N4C=CN3c3c(cc(cc3C)C)C)(=C2N1c1c(cc(cc1C)C)C)([N]#N)[N]#N
• Title of publication: High-Activity Iron Catalysts for the Hydrogenation of Hindered, Unfunctionalized Alkenes
• Authors of publication: Yu, Renyuan Pony; Darmon, Jonathan M.; Hoyt, Jordan M.; Margulieux, Grant W.; Turner, Zoë R.; Chirik, Paul J.
• Journal of publication: ACS Catalysis
• Year of publication: 2012
• Journal volume: 2
• Journal issue: 8
• Pages of publication: 1760
• a: 15.7139 ± 0.0007 Å
• b: 10.318 ± 0.0005 Å
• c: 17.0218 ± 0.0008 Å
• α: 90°
• β: 98.758 ± 0.001°
• γ: 90°
• Cell volume: 2727.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0631
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 0.836
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No