Information card for entry 4515518

Structure parameters

• Formula: C45 H48 N4
• Calculated formula: C45 H48 N4
• SMILES: N(c1c(Nc2c(cc(cc2C)C)C)cccc1)(c1c(Nc2c(cc(cc2C)C)C)cccc1)c1c(Nc2c(cc(cc2C)C)C)cccc1
• 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: 9.1381 ± 0.0009 Å
• b: 12.0237 ± 0.0012 Å
• c: 17.8361 ± 0.0019 Å
• α: 96.278 ± 0.002°
• β: 90.36 ± 0.002°
• γ: 111.214 ± 0.002°
• Cell volume: 1813.7 ± 0.3 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.1174
• Residual factor for significantly intense reflections: 0.0722
• Weighted residual factors for significantly intense reflections: 0.1863
• Weighted residual factors for all reflections included in the refinement: 0.2273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No