Crystallography Open Database

Information card for entry 4514406

Preview

Coordinates	4514406.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H49 Cl2 I O2 P2 Pd
Calculated formula	C52 H49 Cl2 I O2 P2 Pd
SMILES	I[Pd]1([P](c2ccc3CCCCc3c2c2c3c(ccc2P(=[O]1)(c1ccccc1)c1ccccc1)CCCC3)(c1ccccc1)c1ccccc1)c1ccc(OC)cc1.ClCCl
Title of publication	Catalytic Asymmetric C‒H Arylation of (η6-Arene)Chromium Complexes: Facile Access to Planar-Chiral Phosphines
Authors of publication	Batuecas, María; Luo, Junfei; Gergelitsová, Ivana; Krämer, Katrina; Whitaker, Daniel; Vitorica-Yrezabal, Iñigo J.; Larrosa, Igor
Journal of publication	ACS Catalysis
Year of publication	2019
Journal volume	9
Journal issue	6
Pages of publication	5268
a	11.6182 ± 0.0003 Å
b	17.9333 ± 0.0002 Å
c	12.329 ± 0.0002 Å
α	90°
β	115.788 ± 0.002°
γ	90°
Cell volume	2312.95 ± 0.08 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150.15 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0588
Residual factor for significantly intense reflections	0.0586
Weighted residual factors for significantly intense reflections	0.1576
Weighted residual factors for all reflections included in the refinement	0.1578
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
223175 (current)	2019-11-04	cif/ Updating files of 4514406, 4514407, 4514408 Original log message: Adding full bibliography for 4514406--4514408.cif.	4514406.cif
215057	2019-05-13	cif/ Adding structures of 4514406 via cif-deposit CGI script.	4514406.cif