Crystallography Open Database

Information card for entry 1556697

Preview

Coordinates	1556697.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H45 Br2 N5 Pd
Calculated formula	C43 H45 Br2 N5 Pd
SMILES	[Pd]12([n]3c(N4C=1N(c1ccccc41)c1c(cccc1C(C)C)C(C)C)cccc3N1c3ccccc3N(C=21)c1c(cccc1C(C)C)C(C)C)Br.[Br-]
Title of publication	Transmetalation from Magnesium-NHCs-Convenient Synthesis of Chelating pi-Acidic NHC Complexes
Authors of publication	Messelberger, J.; Grunwald, A.; Stegner, P.; Senft, L.; Heinemann, F.W.; Munz, D.
Journal of publication	Inorganics
Year of publication	2019
Journal volume	7
Pages of publication	65
a	20.957 ± 0.005 Å
b	8.1726 ± 0.0017 Å
c	22.929 ± 0.005 Å
α	90°
β	106.623 ± 0.003°
γ	90°
Cell volume	3763 ± 1.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1029
Residual factor for significantly intense reflections	0.0694
Weighted residual factors for significantly intense reflections	0.1525
Weighted residual factors for all reflections included in the refinement	0.1683
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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
245433 (current)	2019-12-20	cif/ Adding structures of 1556697, 1556698 via cif-deposit CGI script.	1556697.cif