Information card for entry 7105877

Structure parameters

• Formula: C37 H30 Cl N Ni P2 S
• Calculated formula: C37 H30 Cl N Ni P2 S
• SMILES: [Ni]12([S]=P(c3ccccc3)(C(N2c2ccccc2[P]1(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)Cl
• Title of publication: Room-temperature nickel-catalysed cross-couplings of aryl chlorides with arylzincs through a radical pathway
• Authors of publication: Ning Liu; Li Wang; Zhong-Xia Wang
• Journal of publication: Chemical Communications
• Year of publication: 2011
• Journal volume: 47
• Journal issue: 5
• Pages of publication: 1598 - 1600
• a: 9.535 ± 0.005 Å
• b: 22.01 ± 0.005 Å
• c: 15.523 ± 0.005 Å
• α: 90 ± 0.005°
• β: 95.316 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 3244 ± 2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 7
• 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: 0.0608
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No