Information card for entry 7715344

Structure parameters

• Formula: C31 H24 Cl10 Fe3 N6
• Calculated formula: C31 H24 Cl10 Fe3 N6
• SMILES: c1cccc2C=[N]3c4cccc5ccc[n](c45)[Fe]453([n]12)[n]1ccccc1C=[N]4c1cccc2ccc[n]5c12.C(Cl)Cl.[Cl-][Fe](Cl)(Cl)Cl.[Cl-][Fe](Cl)(Cl)Cl
• Title of publication: Transfer semi-hydrogenation of terminal alkynes with a well-defined iron complex.
• Authors of publication: Chowdhury, Deep; Goswami, Souvik; Krishna, Gamidi Rama; Mukherjee, Arup
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 8
• Pages of publication: 3484 - 3489
• a: 10.346 ± 0.006 Å
• b: 8.963 ± 0.005 Å
• c: 42.27 ± 0.02 Å
• α: 90°
• β: 94.2 ± 0.03°
• γ: 90°
• Cell volume: 3909 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.1141
• Residual factor for significantly intense reflections: 0.0816
• Weighted residual factors for significantly intense reflections: 0.1543
• Weighted residual factors for all reflections included in the refinement: 0.1666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No