Information card for entry 7041241

Structure parameters

• Chemical name: 1-({5-[diphenyl(selenylidene)-λ^5^-phosphanyl]-1H-1,2,4-triazol-1-yl}methyl)-1H-1,2,4-triazol-5-yldiphenyl-λ^5^-phosphaneselone
• Formula: C29 H24 N6 P2 Se2
• Calculated formula: C29 H24 N6 P2 Se2
• SMILES: [Se]=P(c1ccccc1)(c1ccccc1)c1ncnn1Cn1ncnc1P(=[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: 14.321 ± 0.003 Å
• b: 11.432 ± 0.002 Å
• c: 17.924 ± 0.003 Å
• α: 90°
• β: 103.979 ± 0.002°
• γ: 90°
• Cell volume: 2847.6 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1641
• Residual factor for significantly intense reflections: 0.0916
• Weighted residual factors for significantly intense reflections: 0.2389
• Weighted residual factors for all reflections included in the refinement: 0.2846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No