Information card for entry 4515521

Structure parameters

• Formula: C48 H39 F9 N4 O6
• Calculated formula: C48 H39 F9 N4 O6
• SMILES: N(c1c(cccc1)NC(=O)[C@@](c1ccccc1)(C(F)(F)F)OC)(c1c(cccc1)NC(=O)[C@](c1ccccc1)(C(F)(F)F)OC)c1c(cccc1)NC(=O)[C@](c1ccccc1)(C(F)(F)F)OC.N(c1c(cccc1)NC(=O)[C@](c1ccccc1)(C(F)(F)F)OC)(c1c(cccc1)NC(=O)[C@@](c1ccccc1)(C(F)(F)F)OC)c1c(cccc1)NC(=O)[C@@](c1ccccc1)(C(F)(F)F)OC
• Title of publication: Comparative Nitrene-Transfer Chemistry to Olefinic Substrates Mediated by a Library of Anionic Mn(II) Triphenylamido-Amine Reagents and M(II) Congeners (M = Fe, Co, Ni) Favoring Aromatic over Aliphatic Alkenes
• Authors of publication: Bagchi, Vivek; Kalra, Anshika; Das, Purak; Paraskevopoulou, Patrina; Gorla, Saidulu; Ai, Lin; Wang, Qiuwen; Mohapatra, Sudip; Choudhury, Amitava; Sun, Zhicheng; Cundari, Thomas R.; Stavropoulos, Pericles
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 10
• Pages of publication: 9183
• a: 19.36 ± 0.003 Å
• b: 10.0615 ± 0.0016 Å
• c: 29.486 ± 0.004 Å
• α: 90°
• β: 128.675 ± 0.007°
• γ: 90°
• Cell volume: 4484 ± 1.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• 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: 0.1598
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1537
• Weighted residual factors for all reflections included in the refinement: 0.196
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No