Information card for entry 4082912

Structure parameters

• Formula: C21 H35 Cl N2 O2 P Re
• Calculated formula: C21 H35 Cl N2 O2 P Re
• Title of publication: Synthesis, Dynamics, and DFT Studies of Rhenium Dicarbonyl PNN Pincer Complexes in Three Different Oxidation States
• Authors of publication: Pichaandi, Kothanda Rama; Mazzotta, Michael G.; Harwood, John S.; Fanwick, Phillip E.; Abu-Omar, Mahdi M.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 7
• Pages of publication: 1672
• a: 12.7184 ± 0.0009 Å
• b: 14.6364 ± 0.0011 Å
• c: 13.3806 ± 0.0006 Å
• α: 90°
• β: 107.963 ± 0.005°
• γ: 90°
• Cell volume: 2369.4 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• 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: 0.0608
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1353
• Weighted residual factors for all reflections included in the refinement: 0.1454
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No