Information card for entry 4304840

Structure parameters

• Common name: 07193a
• Formula: C42 H43 B N8 Ni S
• Calculated formula: C42 H43 B N8 Ni S
• SMILES: [Ni]12([n]3n([BH](n4[n]1c(cc4C)c1ccccc1)n1[n]2c(cc1C)c1ccccc1)c(C)cc3c1ccccc1)Sc1c(cccc1C)C.N#CC.N#CC
• Title of publication: Arylthiolate Coordination and Reactivity at Pseudotetrahedral Nickel(II) Centers: Modulation by Noncovalent Interactions
• Authors of publication: Swarup Chattopadhyay; Tapash Deb; Huaibo Ma; Jeffrey L. Petersen; Victor G. Young; Michael P. Jensen
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 3384 - 3392
• a: 10.8543 ± 0.0008 Å
• b: 39.977 ± 0.003 Å
• c: 10.1747 ± 0.0008 Å
• α: 90°
• β: 114.972 ± 0.001°
• γ: 90°
• Cell volume: 4002.3 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No