Information card for entry 4072162

Structure parameters

• Chemical name: Tetrakis-μ-(caprolactamate)-bis(acetonitrile)dirhodium(II) bisacetonitrile
• Formula: C32 H52 N8 O4 Rh2
• Calculated formula: C32 H52 N8 O4 Rh2
• SMILES: [Rh]1234([Rh]([N]#CC)(OC5=[N]1CCCCC5)([N]1=C(CCCCC1)O2)(OC1=[N]3CCCCC1)[N]1=C(CCCCC1)O4)[N]#CC.N#CC.N#CC
• Title of publication: Removal of Metal−Metal Bonding in a Dimetallic Paddlewheel Complex: Molecular and Electronic Structure of Bis(phenyl) Dirhodium(III) Carboxamidate Compounds
• Authors of publication: Wolf, Joffrey; Poli, Rinaldo; Xie, Jian-Hua; Nichols, Jason; Xi, Bin; Zavalij, Peter; Doyle, Michael P.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 22
• Pages of publication: 5836
• a: 9.371 ± 0.0008 Å
• b: 15.8919 ± 0.0013 Å
• c: 23.994 ± 0.002 Å
• α: 90°
• β: 97.408 ± 0.002°
• γ: 90°
• Cell volume: 3543.4 ± 0.5 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 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: 0.0594
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No