Information card for entry 4086298

Structure parameters

• Formula: C22 H23 N5
• Calculated formula: C22 H23 N5
• SMILES: CN1C=CN2[C@H]1[C@@]13N(C=CN1c1cc(C)ccc1N3c1ccc(C)cc21)C.CN1C=CN2c3cc(C)ccc3N3[C@@]12[C@@H]1N(C)C=CN1c1cc(C)ccc31
• Title of publication: Synthesis of Bis(NHC)-Based CNC-Pincer Rare-Earth-Metal Amido Complexes and Their Application for the Hydrophosphination of Heterocumulenes
• Authors of publication: Gu, Xiaoxia; Zhang, Lijun; Zhu, Xiancui; Wang, Shaowu; Zhou, Shuangliu; Wei, Yun; Zhang, Guangchao; Mu, Xiaolong; Huang, Zeming; Hong, Dongjing; Zhang, Feng
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 18
• Pages of publication: 4553
• a: 10.2958 ± 0.0016 Å
• b: 11.9008 ± 0.0018 Å
• c: 17.378 ± 0.003 Å
• α: 91.658 ± 0.002°
• β: 100.274 ± 0.002°
• γ: 113.611 ± 0.002°
• Cell volume: 1907.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0954
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1705
• Weighted residual factors for all reflections included in the refinement: 0.1931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No