Information card for entry 7057844

Structure parameters

• Formula: C22 H21 Br0.636 Cl1.364 Cr N2
• Calculated formula: C22 H21 Br0.6365 Cl1.3635 Cr N2
• Title of publication: Base-free glucose dehydration catalysed by NHC-stabilised heterohalo cyclopentadienyl Cr(iii) complexes
• Authors of publication: Malan, Frederick P.; Singleton, Eric; van Rooyen, Petrus H.; Conradie, Jeanet; Landman, Marilé
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 23
• Pages of publication: 19193
• a: 11.578 ± 0.003 Å
• b: 20.917 ± 0.005 Å
• c: 16.763 ± 0.004 Å
• α: 90°
• β: 91.965 ± 0.005°
• γ: 90°
• Cell volume: 4057.2 ± 1.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1948
• Residual factor for significantly intense reflections: 0.0781
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1541
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No