Crystallography Open Database

Information card for entry 1575240

Preview

Coordinates	1575240.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H43 Br2 F12 O3 P Pd
Calculated formula	C46 H43 Br2 F12 O3 P Pd
Title of publication	A cooperative electron-deficient phosphine/olefin ligand system for the site-selective mechanochemical Suzuki-Miyaura cross-coupling of 2,4-dibromoaryl ethers.
Authors of publication	Gao, Yunpeng; Jiang, Julong; Maeda, Satoshi; Kubota, Koji; Ito, Hajime
Journal of publication	Chemical science
Year of publication	2025
Journal volume	16
Journal issue	35
Pages of publication	15964 - 15976
a	13.1518 ± 0.0001 Å
b	19.2859 ± 0.0001 Å
c	18.429 ± 0.0002 Å
α	90°
β	90.849 ± 0.001°
γ	90°
Cell volume	4673.9 ± 0.07 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 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	0.0527
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for significantly intense reflections	0.1442
Weighted residual factors for all reflections included in the refinement	0.1488
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
302526 (current)	2025-10-06	cif/ Updating files of 1575237, 1575238, 1575239, 1575240 Original log message: Adding full bibliography for 1575237--1575240.cif.	1575240.cif
301385	2025-07-29	cif/ Adding structures of 1575237, 1575238, 1575239, 1575240 via cif-deposit CGI script.	1575240.cif