Information card for entry 1567822

Structure parameters

• Formula: C20 H23 Br3 N6 Pd
• Calculated formula: C20 H23 Br3 N6 Pd
• Title of publication: Towards New Coordination Modes of 1,2,3-Triazolylidene: Controlled by the Nature of 1st Metalation in a Heteroditopic Bis-NHC Ligand
• Authors of publication: Rit, Arnab; Illam, Praseetha Mathoor; Tiwari, Chandra Shekhar
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 19.5 ± 0.0009 Å
• b: 11.2281 ± 0.0005 Å
• c: 23.8483 ± 0.001 Å
• α: 90°
• β: 96.656 ± 0.002°
• γ: 90°
• Cell volume: 5186.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0696
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No