Information card for entry 4104756

Structure parameters

• Chemical name: 1,3-Bis(2',6'-dimethylphenyl)-2-2-(2',4'-dimethyl-3',5'-diphenylphospholyl)- dihydro-1,3,2-diazaphosphole
• Formula: C36 H36 N2 P2
• Calculated formula: C36 H36 N2 P2
• SMILES: p1(n(ccn1c1c(cccc1C)C)c1c(cccc1C)C)p1c(c(c(c1c1ccccc1)C)c1ccccc1)C
• 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: 8.5577 ± 0.0003 Å
• b: 26.0553 ± 0.0011 Å
• c: 13.8925 ± 0.0007 Å
• α: 90°
• β: 95.64 ± 0.002°
• γ: 90°
• Cell volume: 3082.7 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1087
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 0.903
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No