Information card for entry 4088911

Structure parameters

• Formula: C23 H38 Cr N2 O3 P2
• Calculated formula: C23 H38 Cr N2 O3 P2
• SMILES: [Cr]1([P](N(c2cc(N([P]1(C(C)C)C(C)C)C)ccc2)C)(C(C)C)C(C)C)(C#[O])(C#[O])C#[O]
• Title of publication: Arene C‒H Bond Coordination versus C‒H Bond Cleavage in Low-Valent Group 6 Carbonyl Pincer Complexes
• Authors of publication: de Aguiar, Sara R. M. M.; Stöger, Berthold; Pittenauer, Ernst; Allmaier, Günter; Veiros, Luis F.; Kirchner, Karl
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 17
• Pages of publication: 3032
• a: 11.8053 ± 0.0015 Å
• b: 14.5306 ± 0.0018 Å
• c: 29.999 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5146 ± 1.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0549
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0582
• Weighted residual factors for all reflections included in the refinement: 0.0591
• Goodness-of-fit parameter for significantly intense reflections: 3.11
• Goodness-of-fit parameter for all reflections included in the refinement: 2.85
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No