Information card for entry 4074107

Structure parameters

• Formula: C13 H19 Cl N3 O2 Rh
• Calculated formula: C13 H19 Cl N3 O2 Rh
• SMILES: [Rh]123(Cl)(=C4N(C(N(=O)=O)=CN4C)C)[CH]4=[CH]1CC[CH]2=[CH]3CC4
• Title of publication: N-Heterocyclic Carbene−Transition Metal Complexes: Spectroscopic and Crystallographic Analyses of π-Back-bonding Interactions
• Authors of publication: Khramov, Dimitri M.; Lynch, Vincent M.; Bielawski, Christopher W.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 24
• Pages of publication: 6042
• a: 14.3364 ± 0.0009 Å
• b: 8.0561 ± 0.0005 Å
• c: 14.0038 ± 0.001 Å
• α: 90°
• β: 109.016 ± 0.002°
• γ: 90°
• Cell volume: 1529.11 ± 0.17 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 K
• Number of distinct elements: 6
• 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: 0.0458
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No