Information card for entry 4514734

Structure parameters

• Formula: C51 H53 Ni P2
• Calculated formula: C51 H53 Ni P2
• SMILES: [Ni]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)c1c(cc(cc1C(C)C)C(C)C)C(C)C
• Title of publication: Development of an Improved System for the Carboxylation of Aryl Halides through Mechanistic Studies.
• Authors of publication: Charboneau, David J.; Brudvig, Gary W.; Hazari, Nilay; Lant, Hannah M. C.; Saydjari, Andrew K.
• Journal of publication: ACS catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 4
• Pages of publication: 3228 - 3241
• a: 22.883 ± 0.0008 Å
• b: 9.2579 ± 0.0003 Å
• c: 21.1481 ± 0.0008 Å
• α: 90°
• β: 115.533 ± 0.004°
• γ: 90°
• Cell volume: 4042.6 ± 0.3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.1116
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No