Information card for entry 4121771

Structure parameters

• Formula: C20 H45 Cl2 N2 P2 Re
• Calculated formula: C20 H45 Cl2 N2 P2 Re
• SMILES: [Re]12(Cl)([P](CC[NH]1CC[P]2(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)#N.[Cl-]
• Title of publication: Dinitrogen splitting and functionalization in the coordination sphere of rhenium.
• Authors of publication: Klopsch, Isabel; Finger, Markus; Würtele, Christian; Milde, Bastian; Werz, Daniel B.; Schneider, Sven
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 19
• Pages of publication: 6881 - 6883
• a: 15.1843 ± 0.0012 Å
• b: 12.3918 ± 0.0009 Å
• c: 27.434 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5162 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0518
• Weighted residual factors for all reflections included in the refinement: 0.0593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.56086 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No