Crystallography Open Database

Information card for entry 7055440

Preview

Coordinates	7055440.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	trans-dichlorido-(1,3-bis(2-ethoxy-2-oxopropyl)-imidazol-2-ylidine)- pyridine-palladium(II) chloroform solvate
Formula	C18 H25 Cl2 N3 O4 Pd
Calculated formula	C18 H25 Cl2 N3 O4 Pd
SMILES	C1(N(C=CN1CCC(=O)OCC)CCC(=O)OCC)=[Pd](Cl)(Cl)[n]1ccccc1
Title of publication	Amino acid-derived N-heterocyclic carbene palladium complexes for aqueous phase Suzuki‒Miyaura couplings
Authors of publication	Steeples, Elliot; Kelling, Alexandra; Schilde, Uwe; Esposito, Davide
Journal of publication	New J. Chem.
Year of publication	2016
Journal volume	40
Journal issue	6
Pages of publication	4922
a	9.4985 ± 0.0008 Å
b	9.7104 ± 0.0007 Å
c	12.2951 ± 0.001 Å
α	93.265 ± 0.006°
β	95.848 ± 0.006°
γ	98.828 ± 0.006°
Cell volume	1111.72 ± 0.15 Å³
Cell temperature	210 ± 2 K
Ambient diffraction temperature	210 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0213
Residual factor for significantly intense reflections	0.0194
Weighted residual factors for significantly intense reflections	0.0525
Weighted residual factors for all reflections included in the refinement	0.0533
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
183735 (current)	2016-06-18	cif/ Updating files of 7055437, 7055438, 7055439, 7055440 Original log message: Adding full bibliography for 7055437--7055440.cif.	7055440.cif
180610	2016-03-30	cif/ Adding structures of 7055437, 7055438, 7055439, 7055440 via cif-deposit CGI script.	7055440.cif