Information card for entry 7032795

Structure parameters

• Common name: 08171a
• Formula: C49 H57 B N8 Ni S
• Calculated formula: C49 H57 B N8 Ni S
• SMILES: [Ni]1([n]2n([BH](n3[n]1c(cc3C)c1ccccc1)n1nc(cc1C)c1ccccc1)c(C)cc2c1ccccc1)(Sc1c(cc(cc1C(C)C)C(C)C)C(C)C)[N]#CC.N#CC
• Title of publication: Steric and electronic effects on arylthiolate coordination in the pseudotetrahedral complexes [(Tp(Ph,Me))Ni-SAr] (Tp(Ph,Me) = hydrotris{3-phenyl-5-methyl-1-pyrazolyl}borate).
• Authors of publication: Deb, Tapash; Anderson, Caitlin M.; Chattopadhyay, Swarup; Ma, Huaibo; Young, Victor G.; Jensen, Michael P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 46
• Pages of publication: 17489 - 17499
• a: 11.2024 ± 0.0012 Å
• b: 11.8429 ± 0.0013 Å
• c: 19.114 ± 0.002 Å
• α: 98.018 ± 0.001°
• β: 95.892 ± 0.001°
• γ: 111.318 ± 0.001°
• Cell volume: 2306.7 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No