Crystallography Open Database

Information card for entry 8107009

Preview

Coordinates	8107009.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H25 Br2 N3 Pd
Calculated formula	C18 H25 Br2 N3 Pd
SMILES	[Pd]1(Br)(Br)[N]2([C@H](CN3C=CN(C=13)C(C)C)CCC2)Cc1ccccc1
Title of publication	Crystal structure of (1-((1-benzylpyrrolidin-2-yl-κN)methyl)-3-isopropyl-1H-imidazol-2(3H)-ylidene–κC)dibromidopalladium(II), C18H25Br2N3Pd
Authors of publication	Li, Guo-Xing
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	3
Pages of publication	795 - 796
a	9.8678 ± 0.0004 Å
b	13.874 ± 0.0006 Å
c	14.7557 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2020.14 ± 0.15 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0194
Residual factor for significantly intense reflections	0.0182
Weighted residual factors for significantly intense reflections	0.0443
Weighted residual factors for all reflections included in the refinement	0.0445
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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
282240 (current)	2023-04-04	cif/ Adding structures of 8107009 via cif-deposit CGI script.	8107009.cif