Crystallography Open Database

Information card for entry 8106416

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Coordinates	8106416.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H42 Br2 N4 Pd
Calculated formula	C31 H42 Br2 N4 Pd
SMILES	[Pd](Br)(Br)([n]1cn(cc1)C)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
Title of publication	The crystal structure of 1,3-bis(2,6-diiso-propylphenyl)imidazol-2-ylidene)-dibromido-(1-methyl-1H-imidazole-κ1N)palladium(II) – ethyl acetate – water (1/1/1), C31H42Br2N4Pd
Authors of publication	Yin, Shun-Chao; Zhou, Yong-Fang; Li, Ye; Qian, Peng-Cheng
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2017
Journal volume	232
Journal issue	1
Pages of publication	15 - 18
a	12.3093 ± 0.0014 Å
b	15.2805 ± 0.0018 Å
c	20.3205 ± 0.0017 Å
α	90°
β	112.213 ± 0.005°
γ	90°
Cell volume	3538.5 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0668
Residual factor for significantly intense reflections	0.054
Weighted residual factors for significantly intense reflections	0.1446
Weighted residual factors for all reflections included in the refinement	0.1528
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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
280145 (current)	2023-01-06	cif/ Adding structures of 8106416 via cif-deposit CGI script.	8106416.cif