Information card for entry 7041243

Structure parameters

• Chemical name: [1-({3-diphenyl(selenylidene)-λ^5^-phosphanyl]-1H-pyrazol-1-yl}methyl)-1H-pyrazol-3-yl]diphenyl-λ^5^-phosphaselenone
• Formula: C31 H26 N4 P2 Se2
• Calculated formula: C31 H26 N4 P2 Se2
• SMILES: [Se]=P(c1ccccc1)(c1ccccc1)c1n(ncc1)Cn1nccc1P(=[Se])(c1ccccc1)c1ccccc1
• Title of publication: Coordination of bis(azol-1-yl)methane-based bisphosphines towards Ru(II), Rh(I), Pd(II) and Pt(II): synthesis, structural and catalytic studies.
• Authors of publication: Bhat, Sajad A.; Pandey, Madhusudan K.; Mague, Joel T.; Balakrishna, Maravanji S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 46
• Journal issue: 1
• Pages of publication: 227 - 241
• a: 17.6873 ± 0.0006 Å
• b: 9.4183 ± 0.0003 Å
• c: 18.1538 ± 0.0006 Å
• α: 90°
• β: 109.52 ± 0.001°
• γ: 90°
• Cell volume: 2850.33 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0352
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0703
• Weighted residual factors for all reflections included in the refinement: 0.0728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No