Information card for entry 4121770

Structure parameters

• Formula: C25 H53 Cl F3 N2 O4 P2 Re S
• Calculated formula: C25 H53 Cl F3 N2 O4 P2 Re S
• 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.O1CCCC1.S(=O)(=O)([O-])C(F)(F)F
• 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: 11.322 ± 0.002 Å
• b: 12.875 ± 0.003 Å
• c: 24.184 ± 0.005 Å
• α: 90°
• β: 103.12 ± 0.03°
• γ: 90°
• Cell volume: 3433.3 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.0236
• Weighted residual factors for significantly intense reflections: 0.0465
• Weighted residual factors for all reflections included in the refinement: 0.0532
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.56086 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No