Crystallography Open Database

Information card for entry 1573578

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Coordinates	1573578.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H32 Br N5 Ni O3 P
Calculated formula	C37 H32 Br N5 Ni O3 P
Title of publication	Mechanistic insights into the visible-light-driven <i>O</i>-arylation of carboxylic acids catalyzed by xanthine-based nickel complexes.
Authors of publication	Rodriguez-Lugo, Rafael E; Sander, Joan; Dietzmann, Simon; Rittner, Thomas; Rückel, Jannes; Landaeta, Vanessa R.; Park, Jiyong; Nuernberger, Patrick; Baik, Mu-Hyun; Wolf, Robert
Journal of publication	Chemical science
Year of publication	2025
Journal volume	16
Journal issue	6
Pages of publication	2751 - 2762
a	19.3695 ± 0.0002 Å
b	17.6564 ± 0.0002 Å
c	19.5992 ± 0.0003 Å
α	90°
β	93.297 ± 0.001°
γ	90°
Cell volume	6691.75 ± 0.15 Å³
Cell temperature	123.01 ± 0.1 K
Ambient diffraction temperature	123.15 K
Number of distinct elements	7
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	0.0668
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.118
Weighted residual factors for all reflections included in the refinement	0.1276
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
298132 (current)	2025-03-04	cif/ Updating files of 1573571, 1573572, 1573573, 1573574, 1573575, 1573576, 1573577, 1573578 Original log message: Adding full bibliography for 1573571--1573578.cif.	1573578.cif
297052	2025-01-04	cif/ Adding structures of 1573571, 1573572, 1573573, 1573574, 1573575, 1573576, 1573577, 1573578 via cif-deposit CGI script.	1573578.cif