Crystallography Open Database

Information card for entry 8105778

Preview

Coordinates	8105778.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H29 Cl2 N3 O2 Pd
Calculated formula	C23 H29 Cl2 N3 O2 Pd
SMILES	[Pd](Cl)(Cl)([N]1CCOC=1C)=C1N(C=CN1c1c(cccc1C)C)c1c(cccc1C)C.O
Title of publication	The crystal structure of dichloroido(1,3-bis(2,6-dimethyl-phenyl)-1H-3l4-imidazol-2-yl)(2-methyl-4,5-dihydrooxazol-κN)palladium(IV)-water (1/1), C23H29Cl2N3O2Pd
Authors of publication	Sun, Kai-Xin; Wu, Xiang-Ting; Li, Guo-Xing
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2019
Journal volume	234
Journal issue	3
Pages of publication	555 - 557
a	8.7287 ± 0.0006 Å
b	31.5431 ± 0.0018 Å
c	9.5605 ± 0.0006 Å
α	90°
β	108.893 ± 0.002°
γ	90°
Cell volume	2490.5 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0508
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.0992
Weighted residual factors for all reflections included in the refinement	0.1033
Goodness-of-fit parameter for all reflections included in the refinement	1.135
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
277913 (current)	2022-09-16	cif/ Adding structures of 8105778 via cif-deposit CGI script.	8105778.cif