Crystallography Open Database

Information card for entry 1559997

Preview

Coordinates	1559997.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H40 Cl O2 P Pd
Calculated formula	C23 H40 Cl O2 P Pd
SMILES	[Pd]1([P](C(C)(C)C)(C(C)(C)C)C(C)(C)C)([O]=C(O1)C(C)(C)C)c1ccccc1Cl
Title of publication	The site-selectivity and mechanism of Pd-catalyzed C(sp<sup>2</sup>)-H arylation of simple arenes.
Authors of publication	Kim, Daeun; Choi, Geunho; Kim, Weonjeong; Kim, Dongwook; Kang, Youn K.; Hong, Soon Hyeok
Journal of publication	Chemical science
Year of publication	2020
Journal volume	12
Journal issue	1
Pages of publication	363 - 373
a	9.7932 ± 0.0005 Å
b	13.0955 ± 0.0006 Å
c	19.8473 ± 0.001 Å
α	90°
β	93.9044 ± 0.0018°
γ	90°
Cell volume	2539.4 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.0629
Residual factor for significantly intense reflections	0.0604
Weighted residual factors for significantly intense reflections	0.1539
Weighted residual factors for all reflections included in the refinement	0.1551
Goodness-of-fit parameter for all reflections included in the refinement	1.225
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
267048 (current)	2021-07-05	cif/ Updating files of 1559997 Original log message: Adding full bibliography for 1559997.cif.	1559997.cif
260846	2021-01-08	cif/ Adding structures of 1559997 via cif-deposit CGI script.	1559997.cif