Information card for entry 4104753

Structure parameters

• Chemical name: 1,3-(Bis-2,6-diisopropylphenyl)-2-(2',3',4',5'-tetraethylphospholyl)- dihydro-1,3,2-diazaphosphole
• Formula: C38 H56 N2 P2
• Calculated formula: C38 H56 N2 P2
• SMILES: p1(n(ccn1c1c(cccc1C(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: 21.2168 ± 0.0005 Å
• b: 14.3508 ± 0.0003 Å
• c: 12.0623 ± 0.0002 Å
• α: 90°
• β: 99.802 ± 0.001°
• γ: 90°
• Cell volume: 3619.09 ± 0.13 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• 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: 0.0653
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No