Information card for entry 4329977

Structure parameters

• Formula: C5 H4 Cl N2 O2 Rh
• Calculated formula: C5 H4 Cl N2 O2 Rh
• SMILES: [Rh](Cl)([n]1[nH]ccc1)(C#[O])C#[O]
• Title of publication: Reactivity of Rhodium(I) Complexes Bearing Nitrogen-Containing Ligands toward CH3I: Synthesis and Full Characterization of Neutral cis-[RhX(CO)2(L)] and Acetyl [RhI(μ-I)(COMe)(CO)(L)]2 Complexes
• Authors of publication: Romain J. Adcock; Duc Hanh Nguyen; Sonia Ladeira; Carole Le Berre; Philippe Serp; Philippe Kalck
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 8670 - 8685
• a: 10.4119 ± 0.0011 Å
• b: 6.7619 ± 0.0007 Å
• c: 13.9762 ± 0.0011 Å
• α: 90°
• β: 125.835 ± 0.005°
• γ: 90°
• Cell volume: 797.72 ± 0.14 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0149
• Residual factor for significantly intense reflections: 0.0134
• Weighted residual factors for significantly intense reflections: 0.0353
• Weighted residual factors for all reflections included in the refinement: 0.0363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No