Crystallography Open Database

Information card for entry 1577342

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Coordinates	1577342.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H36 Br Mn N2 O5
Calculated formula	C27 H36 Br Mn N2 O5
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	13.4309 ± 0.0002 Å
b	13.4309 ± 0.0002 Å
c	14.4904 ± 0.0004 Å
α	90°
β	90°
γ	120°
Cell volume	2263.71 ± 0.08 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	145
Hermann-Mauguin space group symbol	P 32
Hall space group symbol	P 32
Residual factor for all reflections	0.0387
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.1053
Weighted residual factors for all reflections included in the refinement	0.1064
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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