Information card for entry 7703456

Structure parameters

• Chemical name: (1,3-bis(2,6-diisopropylphenyl)-5-phenyl-2,3-dihydro-1H-1,2,3-triazol-4-yl)(1-(2,6-diisopropylphenyl)-3-(2-ethyl-6-isopropylphenyl)-5-phenyl-2,3-dihydro-1H-1,2,3-triazol-4-yl)cobalt(II) bromide
• Formula: C64 H78 Br2 Co N6
• Calculated formula: C64 H78 Br2 Co N6
• Title of publication: Tuning electronic structure through halide modulation of mesoionic carbene cobalt complexes.
• Authors of publication: Mantanona, Alex J.; Tolentino, Daniel R.; Cay, Kristine S.; Gembicky, Milan; Jazzar, Rodolphe; Bertrand, Guy; Rinehart, Jeffrey D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 8
• Pages of publication: 2426 - 2430
• a: 12.5223 ± 0.0007 Å
• b: 19.704 ± 0.0011 Å
• c: 24.1592 ± 0.0013 Å
• α: 90°
• β: 91.489 ± 0.001°
• γ: 90°
• Cell volume: 5959 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.1206
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No