Information card for entry 4515525

Structure parameters

• Formula: C64.75 H86 K Mn N4 O4
• Calculated formula: C61 H77 K Mn N4 O4
• SMILES: [Mn]123([N](c4c(cccc4)N3c3c(cc(cc3C)C)C)(c3c(cccc3)N2c2c(cc(cc2C)C)C)c2c(cccc2)N1c1c(cc(cc1C)C)C)[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: 11.719 ± 0.01 Å
• b: 12.417 ± 0.01 Å
• c: 21.77 ± 0.019 Å
• α: 91.221 ± 0.012°
• β: 100.827 ± 0.011°
• γ: 100.424 ± 0.012°
• Cell volume: 3055 ± 4 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1269
• Residual factor for significantly intense reflections: 0.0769
• Weighted residual factors for significantly intense reflections: 0.1804
• Weighted residual factors for all reflections included in the refinement: 0.2122
• Goodness-of-fit parameter for all reflections included in the refinement: 0.912
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No