Information card for entry 7019454

Structure parameters

• Formula: C25 H38 Ni O3 P2 S
• Calculated formula: C25 H38 Ni O3 P2 S
• SMILES: [Ni]12(Sc3ccc(OC)cc3)[P](Oc3c2c(O[P]1(C(C)C)C(C)C)ccc3)(C(C)C)C(C)C
• Title of publication: Substituent effects on Ni-S bond dissociation energies and kinetic stability of nickel arylthiolate complexes supported by a bis(phosphinite)-based pincer ligand.
• Authors of publication: Zhang, Jie; Adhikary, Anubendu; King, Krista M.; Krause, Jeanette A.; Guan, Hairong
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 26
• Pages of publication: 7959 - 7968
• a: 36.0524 ± 0.001 Å
• b: 7.6168 ± 0.0002 Å
• c: 25.022 ± 0.0008 Å
• α: 90°
• β: 129.255 ± 0.003°
• γ: 90°
• Cell volume: 5320.6 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0379
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No