Crystallography Open Database

Information card for entry 7701216

Preview

Coordinates	7701216.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	trans-(3-chloropyridyl)-1-(2-methoxyphenyoxy)methyl-3-methylbenzimidazol-2-ylidene palladium(II) iodide
Formula	C21 H20 Cl I2 N3 O2 Pd
Calculated formula	C21 H20 Cl I2 N3 O2 Pd
Title of publication	Cyclotriveratrylene-tethered trinuclear palladium(ii)-NHC complexes; reversal of site selectivity in Suzuki-Miyaura reactions.
Authors of publication	Fowler, Jonathan M.; Britton, Edward; Pask, Christopher M.; Willans, Charlotte E.; Hardie, Michaele J.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2019
Journal volume	48
Journal issue	39
Pages of publication	14687 - 14695
a	13.617 ± 0.0005 Å
b	10.99476 ± 0.00003 Å
c	15.82037 ± 0.00005 Å
α	90°
β	93.4572 ± 0.0003°
γ	90°
Cell volume	2364.25 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0189
Residual factor for significantly intense reflections	0.0181
Weighted residual factors for significantly intense reflections	0.0438
Weighted residual factors for all reflections included in the refinement	0.0443
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	0.6889 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
224053 (current)	2019-11-07	cif/ Updating files of 7701214, 7701215, 7701216, 7701217, 7701218, 7701219 Original log message: Adding full bibliography for 7701214--7701219.cif.	7701216.cif
218653	2019-09-21	cif/ Adding structures of 7701214, 7701215, 7701216, 7701217, 7701218, 7701219 via cif-deposit CGI script.	7701216.cif