Crystallography Open Database

Information card for entry 1568630

Preview

Coordinates	1568630.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H38 Cl2 N6 O8 Pd
Calculated formula	C30 H38 Cl2 N6 O8 Pd
Title of publication	C-H bond activation <i>via</i> concerted metalation-deprotonation at a palladium(iii) center.
Authors of publication	Bouley, Bailey S.; Tang, Fengzhi; Bae, Dae Young; Mirica, Liviu M.
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	14
Pages of publication	3800 - 3808
a	17.1932 ± 0.0005 Å
b	11.4548 ± 0.0003 Å
c	8.6473 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1703.04 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	31
Hermann-Mauguin space group symbol	P m n 21
Hall space group symbol	P 2ac -2
Residual factor for all reflections	0.0314
Residual factor for significantly intense reflections	0.0267
Weighted residual factors for significantly intense reflections	0.061
Weighted residual factors for all reflections included in the refinement	0.0634
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
283174 (current)	2023-05-05	cif/ Updating files of 1568629, 1568630, 1568631, 1568632, 1568633 Original log message: Adding full bibliography for 1568629--1568633.cif.	1568630.cif
281847	2023-03-14	cif/ Adding structures of 1568629, 1568630, 1568631, 1568632, 1568633 via cif-deposit CGI script.	1568630.cif