Information card for entry 4104757

Structure parameters

• Chemical name: 1,3-(Bis-2,6-diisopropylphenyl)-2-(2',3',4',5'-tetraethylphospholyl)- 4,5-dimethyl-dihydro-1,3,2-diazaphosphole
• Formula: C40 H60 N2 P2
• Calculated formula: C40 H60 N2 P2
• SMILES: P1(N(C(=C(N1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)p1c(c(c(c1CC)CC)CC)CC
• Title of publication: Diphosphines with Strongly Polarized P-P Bonds: Hybrids between Covalent Molecules and Donor-Acceptor Adducts with Flexible Molecular Structures
• Authors of publication: Sebastian Burck; Kathrin Götz; Martin Kaupp; Martin Nieger; Johannes Weber; Jörn Schmedt auf der Günne; Dietrich Gudat
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 10763 - 10774
• a: 10.6195 ± 0.0003 Å
• b: 19.4211 ± 0.0006 Å
• c: 20.5732 ± 0.0008 Å
• α: 108.629 ± 0.002°
• β: 95.211 ± 0.002°
• γ: 104.049 ± 0.002°
• Cell volume: 3834.5 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1418
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 0.849
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No