Information card for entry 4082911

Structure parameters

• Formula: C21 H35 Br Cl7 N2 O2 P Re Sb
• Calculated formula: C21 H35 Br Cl7 N2 O2 P Re Sb
• SMILES: [Re]12(Br)(Cl)([P](Cc3[n]2c(ccc3)C[N]1(CC)CC)(C(C)(C)C)C(C)(C)C)(C#[O])C#[O].[Sb](Cl)(Cl)(Cl)(Cl)(Cl)[Cl-]
• 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: 8.2611 ± 0.0004 Å
• b: 12.5682 ± 0.0007 Å
• c: 15.6445 ± 0.0007 Å
• α: 90°
• β: 96.053 ± 0.003°
• γ: 90°
• Cell volume: 1615.27 ± 0.14 ų
• Cell temperature: 150 ± 0.02 K
• Ambient diffraction temperature: 150 ± 0.02 K
• Number of distinct elements: 9
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.167
• Weighted residual factors for all reflections included in the refinement: 0.167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CU-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No