Information card for entry 7700732

Structure parameters

• Formula: C31 H54 F3 N3 Ni O3 P2 S
• Calculated formula: C31 H54 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: 8.1326 ± 0.0009 Å
• b: 13.9489 ± 0.0016 Å
• c: 16.976 ± 0.002 Å
• α: 85.827 ± 0.007°
• β: 77.363 ± 0.005°
• γ: 83.125 ± 0.005°
• Cell volume: 1863.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No