Crystallography Open Database

Information card for entry 1577343

Preview

Coordinates	1577343.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H64 Br2 Mn2 N4 O8
Calculated formula	C50 H64 Br2 Mn2 N4 O8
Title of publication	A secondary-sphere proton channel accelerating metal-hydride formation in Mn(i) catalysts for selective CO<sub>2</sub>-to-formate conversion.
Authors of publication	Bong, Min-Jong; Lee, Wonjung; Lee, Daehan; Kim, Hyunuk; Seo, Junhyeok; Son, Ho-Jin
Journal of publication	Chemical science
Year of publication	2026
Journal volume	17
Journal issue	19
Pages of publication	9535 - 9551
a	20.729 ± 0.006 Å
b	12.375 ± 0.003 Å
c	21.623 ± 0.006 Å
α	90°
β	106.022 ± 0.01°
γ	90°
Cell volume	5331 ± 3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.102
Residual factor for significantly intense reflections	0.083
Weighted residual factors for significantly intense reflections	0.2274
Weighted residual factors for all reflections included in the refinement	0.2488
Goodness-of-fit parameter for all reflections included in the refinement	1.011
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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