Information card for entry 4107218

Structure parameters

• Common name: manganese(II) BnTPEN triflate monomethanol
• Formula: C30 H29 F6 Mn N5 O7 S2
• Calculated formula: C30 H29 F6 Mn N5 O7 S2
• Title of publication: A Highly Reactive Mononuclear Non-Heme Manganese(IV)-Oxo Complex That Can Activate the Strong C-H Bonds of Alkanes
• Authors of publication: Xiujuan Wu; Mi Sook Seo; Katherine M. Davis; Yong-Min Lee; Junying Chen; Kyung-Bin Cho; Yulia N. Pushkar; Wonwoo Nam
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 20088 - 20091
• a: 9.4018 ± 0.0002 Å
• b: 13.757 ± 0.0003 Å
• c: 15.2303 ± 0.0003 Å
• α: 75.605 ± 0.001°
• β: 78.476 ± 0.001°
• γ: 70.614 ± 0.001°
• Cell volume: 1784.99 ± 0.07 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 0.802
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No