Information card for entry 4086390

Structure parameters

• Formula: C22 H36 Cr N4 O3 P2
• Calculated formula: C22 H36 Cr N4 O3 P2
• SMILES: [Cr]12([P](Nc3[n]2c(N[P]1(C(C)C)C(C)C)ccc3)(C(C)C)C(C)C)(C#[O])(C#[O])C#[O].N#CC
• Title of publication: A Convenient Solvothermal Synthesis of Group 6 PNP Pincer Tricarbonyl Complexes
• Authors of publication: Mastalir, Matthias; de Aguiar, Sara R. M. M.; Glatz, Mathias; Stöger, Berthold; Kirchner, Karl
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 2
• Pages of publication: 229
• a: 7.8872 ± 0.0003 Å
• b: 16.2499 ± 0.0006 Å
• c: 20.4084 ± 0.0008 Å
• α: 90°
• β: 99.9097 ± 0.0011°
• γ: 90°
• Cell volume: 2576.64 ± 0.17 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0373
• Weighted residual factors for all reflections included in the refinement: 0.0384
• Goodness-of-fit parameter for significantly intense reflections: 2
• Goodness-of-fit parameter for all reflections included in the refinement: 1.86
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No