Information card for entry 7011959

Structure parameters

• Formula: C28 H28 Cl2 Cr F6 O2 P
• Calculated formula: C28 H28 Cl2 Cr F6 O2 P
• SMILES: [Cr]123456([c]7([cH]1[c]2([c]3([c]4([c]57C)C)C)C)C)([C](#[C]6c1ccccc1)c1ccccc1)(C#[O])C#[O].[P](F)(F)(F)(F)(F)[F-].C(Cl)Cl
• Title of publication: Redox routes to arenechromium complexes of two-, three- and four-electron alkynes; structure and bonding in paramagnetic [Cr(CO)L(η-RCCR)(η-arene)]+
• Authors of publication: Christopher J. Adams; Ian M. Bartlett; Neil G. Connelly; David J. Harding; Owen D. Hayward; Antonio J. Martín; A. Guy Orpen; Michael J. Quayle; Philip H. Rieger
• Journal of publication: J. Chem. Soc., Dalton Trans.
• Year of publication: 2002
• Journal issue: 22
• Pages of publication: 4281 - 4288
• a: 9.1866 ± 0.0019 Å
• b: 15.768 ± 0.003 Å
• c: 9.913 ± 0.003 Å
• α: 90°
• β: 100.83 ± 0.16°
• γ: 90°
• Cell volume: 1410.4 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0727
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1243
• Weighted residual factors for all reflections included in the refinement: 0.1384
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No