Information card for entry 4035816

Structure parameters

• Formula: C37 H30 N O2 P
• Calculated formula: C37 H30 N O2 P
• SMILES: p1c(cc(cc1c1ccccc1)c1ccc(cc1)N(c1ccc(cc1)OC)c1ccc(cc1)OC)c1ccccc1
• Title of publication: Buchwald-Hartwig Amination of Phosphinines and the Effect of Amine Substituents on Optoelectronic Properties of the Resulting Coupling Products.
• Authors of publication: Nagahora, Noriyoshi; Goto, Shoko; Inatomi, Takahiro; Tokumaru, Hiroshi; Matsubara, Kouki; Shioji, Kosei; Okuma, Kentaro
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 12
• Pages of publication: 6373 - 6381
• a: 10.417 ± 0.009 Å
• b: 10.557 ± 0.009 Å
• c: 14.063 ± 0.012 Å
• α: 91.01 ± 0.005°
• β: 106.752 ± 0.018°
• γ: 104.575 ± 0.017°
• Cell volume: 1426 ± 2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1178
• Residual factor for significantly intense reflections: 0.0822
• Weighted residual factors for significantly intense reflections: 0.219
• Weighted residual factors for all reflections included in the refinement: 0.2517
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No