Crystallography Open Database

Information card for entry 8105680

Preview

Coordinates	8105680.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H31 Cl2 N3 O Pd
Calculated formula	C25 H31 Cl2 N3 O Pd
SMILES	[Pd](Cl)(Cl)([N]1CCOC=1C)=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
Title of publication	Crystal structure of trans-dichlorido-(1,3-dimesityl-1H-imidazol-2(3H)-ylidene)-(5-methyl-3,4-dihydro-2H-pyrrole-κN)palladium(II), C25H31Cl2N3OPd
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	455 - 456
a	9.4083 ± 0.0004 Å
b	17.1334 ± 0.0008 Å
c	31.9251 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	5146.2 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0748
Residual factor for significantly intense reflections	0.06
Weighted residual factors for significantly intense reflections	0.1163
Weighted residual factors for all reflections included in the refinement	0.1232
Goodness-of-fit parameter for all reflections included in the refinement	1.242
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
276756 (current)	2022-07-11	cif/ Adding structures of 8105680 via cif-deposit CGI script.	8105680.cif