Information card for entry 4515033

Structure parameters

• Formula: C59 H85 F12 N7 O3 P2
• Calculated formula: C59 H85 F12 N7 O3 P2
• Title of publication: Diverse Coordination Modes of Bidentate COC and Tridentate CNC Ligands Comprising 1,2,3-Triazol-5-ylidenes
• Authors of publication: Tolley, Lewis C.; Strydom, Ian; Louw, Wynand J.; Fernandes, Manuel A.; Bezuidenhout, Daniela I.; Guisado-Barrios, Gregorio
• Journal of publication: ACS Omega
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 4
• Pages of publication: 6360
• a: 19.8012 ± 0.0013 Å
• b: 12.6035 ± 0.0009 Å
• c: 26.5305 ± 0.0019 Å
• α: 90°
• β: 105.7 ± 0.0018°
• γ: 90°
• Cell volume: 6374.1 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 6
• 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: 0.0963
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1362
• Weighted residual factors for all reflections included in the refinement: 0.1552
• 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: Yes
• Has Fobs: No