Information card for entry 7703457

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) iodide
• Formula: C68 H86 Co I2 N6 O
• Calculated formula: C68 H86 Co I2 N6 O
• 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: 17.2279 ± 0.0005 Å
• b: 17.4336 ± 0.0005 Å
• c: 20.9343 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6287.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No