Information card for entry 4342539

Structure parameters

• Formula: C27 H41 B11 Cl12 N O2 P2 Pd
• Calculated formula: C27 H41 B11 Cl12 N O2 P2 Pd
• SMILES: [Pd]12(Cl)[P](C(C)C)(c3c(N2c2c([P]1(C(C)C)C(C)C)cc(OC)cc2)ccc(OC)c3)C(C)C.Cl[B]1234[B]567(Cl)[B]89%10(Cl)[B]%1126(Cl)[B]264(Cl)[B]4%12%13(Cl)[CH]%14%15%16[B]15(Cl)([B]79%15(Cl)[B]84%14(Cl)[B]%10%116%13Cl)[B]32%12%16Cl
• Title of publication: Comparison of the Electronic Properties of Diarylamido-Based PNZ Pincer Ligands: Redox Activity at the Ligand and Donor Ability Toward the Metal.
• Authors of publication: Davidson, Jillian J.; DeMott, Jessica C.; Douvris, Christos; Fafard, Claudia M.; Bhuvanesh, Nattamai; Chen, Chun-Hsing; Herbert, David E.; Lee, Chun-I; McCulloch, Billy J.; Foxman, Bruce M.; Ozerov, Oleg V.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 6
• Pages of publication: 2916 - 2935
• a: 15.257 ± 0.003 Å
• b: 16.06 ± 0.004 Å
• c: 38.351 ± 0.01 Å
• α: 90°
• β: 99.384 ± 0.01°
• γ: 90°
• Cell volume: 9271 ± 4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 8
• 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: 0.117
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1338
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No