Information card for entry 7117350

Structure parameters

• Formula: C29 H41 Cl Cr N3 P
• Calculated formula: C29 H41 Cl Cr N3 P
• SMILES: C12=[Cr]3(N4C(=CC=CC4=C[P]3(C(C)(C)C)C(C)(C)C)N2C=CN1c1c(cccc1C(C)C)C(C)C)Cl
• Title of publication: N-Heterocyclic carbene-phosphino-picolines as precursors of anionic 'pincer' ligands with dearomatised pyridine backbones; transmetallation from potassium to chromium
• Authors of publication: Thomas Simler; Andreas A. Danopoulos; Pierre Braunstein
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 10699
• a: 8.37 ± 0.002 Å
• b: 23.052 ± 0.006 Å
• c: 17.18 ± 0.004 Å
• α: 90°
• β: 116.249 ± 0.01°
• γ: 90°
• Cell volume: 2973 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.132
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.1246
• Weighted residual factors for all reflections included in the refinement: 0.1452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No