Information card for entry 7032793

Structure parameters

• Common name: 13119b
• Formula: C36 H33 B N6 Ni S
• Calculated formula: C36 H33 B N6 Ni S
• SMILES: [Ni]12([n]3n([BH](n4[n]1c(cc4C)c1ccccc1)n1[n]2c(cc1C)c1ccccc1)c(C)cc3c1ccccc1)Sc1ccccc1
• 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: 19.4003 ± 0.0018 Å
• b: 11.1367 ± 0.001 Å
• c: 29.827 ± 0.003 Å
• α: 90°
• β: 95.868 ± 0.001°
• γ: 90°
• Cell volume: 6410.5 ± 1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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: 0.0637
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No