Information card for entry 7011961

Structure parameters

• Formula: C36 H37 Cr F6 N O P
• Calculated formula: C36 H37 Cr F6 N O P
• SMILES: [Cr]123456([c]7([c]1([c]2([c]3([c]4([c]57C)C)C)C)C)C)([C](#[C]6c1ccccc1)c1ccccc1)(C#[O])C#[N]c1c(cccc1C)C.[P](F)(F)(F)(F)(F)[F-]
• 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: 11.14 ± 0.002 Å
• b: 13.4946 ± 0.0015 Å
• c: 22.153 ± 0.003 Å
• α: 90°
• β: 99.082 ± 0.009°
• γ: 90°
• Cell volume: 3288.5 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.0797
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No