Information card for entry 4515526

Structure parameters

• Formula: C58 H71 K Mn N4 O4
• Calculated formula: C58 H71 K Mn N4 O4
• SMILES: [Mn]123([N](c4c(N1c1c(cccc1C)C)cccc4)(c1c(N2c2c(cccc2C)C)cccc1)c1c(N3c2c(cccc2C)C)cccc1)[O]1CCCC1.[K]([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
• 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: 12.4818 ± 0.0015 Å
• b: 21.792 ± 0.003 Å
• c: 20.039 ± 0.002 Å
• α: 90°
• β: 105.708 ± 0.002°
• γ: 90°
• Cell volume: 5247.1 ± 1.1 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• 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: 0.0444
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No