Information card for entry 4515531

Structure parameters

• Formula: C86 H118 K2 Mn2 N8 O17
• Calculated formula: C86 H118 K2 Mn2 N8 O17
• SMILES: [Mn]1234[N]56c7c(N1C(=[O][K]18([N]9%10C(=[O]3[K]3%11%12([N]2(c2c6cccc2)C(=[O]3)OC(C)(C)C)([O]2CCCC2)([N]2([Mn]39([N](c6c(N3C(=[O]8)OC(C)(C)C)cccc6)(c3c%10cccc3)c3c2cccc3)[O]%11=C([N]41c1c5cccc1)OC(C)(C)C)C(=[O]%12)OC(C)(C)C)[O]1CCCC1)OC(C)(C)C)[O]1CCCC1)OC(C)(C)C)cccc7.O1CCCC1.O1CCCC1
• 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: 18.8633 ± 0.0015 Å
• b: 21.7465 ± 0.0017 Å
• c: 22.5199 ± 0.0018 Å
• α: 90°
• β: 102.759 ± 0.001°
• γ: 90°
• Cell volume: 9009.8 ± 1.2 ų
• Cell temperature: 136 ± 2 K
• Ambient diffraction temperature: 136 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0764
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1354
• Weighted residual factors for all reflections included in the refinement: 0.1495
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No