Information card for entry 7700736

Structure parameters

• Formula: C31 H57 F3 N3 Ni O3 P2 S
• Calculated formula: C31 H57 F3 N3 Ni O3 P2 S
• Title of publication: Interrogating the steric outcome during H₂ heterolysis: in-plane steric effects in the regioselective protonation of the PN³P-pincer ligand.
• Authors of publication: Yao, Changguang; Zhang, Tonghuan; Zhou, Chunhui; Huang, Kuo-Wei
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 34
• Pages of publication: 12817 - 12821
• a: 15.1132 ± 0.0018 Å
• b: 12.964 ± 0.0017 Å
• c: 19.891 ± 0.003 Å
• α: 90°
• β: 110.086 ± 0.003°
• γ: 90°
• Cell volume: 3660.2 ± 0.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120.04 K
• Number of distinct elements: 8
• 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: 0.0352
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No