Crystallography Open Database

Information card for entry 4515641

Preview

Coordinates	4515641.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H50 Cl6 N P Pd
Calculated formula	C41 H50 Cl6 N P Pd
SMILES	[Pd]1(Cl)(Cl)[P@](c2cc(cc(c2)C(C)(C)C)C(C)(C)C)(C(C)C)c2ccc3c(c2[c]21c1c(cccc1)ccc2N(C)C)cccc3.ClCCl.ClCCl
Title of publication	Enantioselective Synthesis of Biaryl Atropisomers via Pd/Norbornene-Catalyzed Three-Component Cross-Couplings
Authors of publication	Ding, Linlin; Sui, Xianwei; Gu, Zhenhua
Journal of publication	ACS Catalysis
Year of publication	2018
Journal volume	8
Journal issue	6
Pages of publication	5630
a	13.8095 ± 0.0006 Å
b	15.6122 ± 0.0006 Å
c	19.5369 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	4212.1 ± 0.3 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0442
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.0796
Weighted residual factors for all reflections included in the refinement	0.0827
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation probe	x-ray
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
225782 (current)	2019-11-10	cif/ Adding structures of 4515641 via cif-deposit CGI script.	4515641.cif