Crystallography Open Database

Information card for entry 1571495

Preview

Coordinates	1571495.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(<i>S</i>~C~,<i>R</i>~S~)-Bromido(<i>N</i>-{4-methyl-1-[(4-methylphenyl)sulfanyl]pentan-2-yl}-<i>N'</i>-(pyridin-2-yl)imidazol-2-ylidene)palladium(II) bromide
Formula	C21 H25 Br2 N3 Pd S
Calculated formula	C21 H25 Br2 N3 Pd S
SMILES	[Pd]12(=C3N(c4cccc[n]24)C=CN3[C@H](C[S]1c1ccc(cc1)C)CC(C)C)Br.[Br-]
Title of publication	(S C,R S)-Bromido(N-{4-methyl-1-[(4-methylphenyl)sulfanyl]pentan-2-yl}-N′-(pyridin-2-yl)imidazol-2-ylidene)palladium(II) bromide
Authors of publication	Zeng, Xianggui; Xu, Yanze; Guo, Shuling; Xiao, Yongmei; Yuan, Jinwei; Yang, Liangru
Journal of publication	IUCrData
Year of publication	2024
Journal volume	9
Journal issue	4
Pages of publication	x240360
a	25.8993 ± 0.0007 Å
b	6.6206 ± 0.0002 Å
c	13.4938 ± 0.0003 Å
α	90°
β	96.425 ± 0.002°
γ	90°
Cell volume	2299.23 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0336
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.0698
Weighted residual factors for all reflections included in the refinement	0.0723
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation probe	x-ray
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
300370 (current)	2025-07-05	Updating bibliography information from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis)	1571495.cif
291389	2024-04-27	cif/ Adding structures of 1571495 via cif-deposit CGI script.	1571495.cif