Crystallography Open Database

Information card for entry 4121716

Preview

Coordinates	4121716.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H66 K N O9 P2
Calculated formula	C56 H66 K N O9 P2
Title of publication	NiXantphos: A Deprotonatable Ligand for Room-Temperature Palladium-Catalyzed Cross-Couplings of Aryl Chlorides.
Authors of publication	Zhang, Jiadi; Bellomo, Ana; Trongsiriwat, Nisalak; Jia, Tiezheng; Carroll, Patrick J.; Dreher, Spencer D.; Tudge, Matthew T.; Yin, Haolin; Robinson, Jerome R.; Schelter, Eric J.; Walsh, Patrick J.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	17
Pages of publication	6276 - 6287
a	10.8453 ± 0.0007 Å
b	18.1426 ± 0.0013 Å
c	26.216 ± 0.0017 Å
α	90°
β	93.676 ± 0.004°
γ	90°
Cell volume	5147.7 ± 0.6 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	6
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	0.0602
Residual factor for significantly intense reflections	0.0535
Weighted residual factors for significantly intense reflections	0.1391
Weighted residual factors for all reflections included in the refinement	0.1456
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179019 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/17.	4121716.cif
112739	2014-05-04	cif/ Updating files of 4121715, 4121716, 4121717, 4121718 Original log message: Adding full bibliography for 4121715--4121718.cif.	4121716.cif
111369	2014-04-22	cif/ Adding structures of 4121715, 4121716, 4121717, 4121718 via cif-deposit CGI script.	4121716.cif