Crystallography Open Database

Information card for entry 1559191

Preview

Coordinates	1559191.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H60 Cl4 N16 Pd4
Calculated formula	C60 H60 Cl4 N16 Pd4
SMILES	c1cccc2c3c4[Pd]([n]12)(Cl)[n]1cc2[Pd]([n]5cc6[Pd]([n]7ccccc7c6n6c5cc(n6)C(C)(C)C)(Cl)[n]5cc6[Pd]([n](c4)c4n3nc(c4)C(C)(C)C)([n]3ccccc3c6n3c5cc(n3)C(C)(C)C)Cl)([n]3ccccc3c2n2c1cc(n2)C(C)(C)C)Cl
Title of publication	Temperature-modulated selective C(sp3)−H or C(sp2)−H arylation through palladium catalysis
Authors of publication	Gogula, Thirupathi; Zhang, Jinquan; Reddy, Madhava; Zhang, Shuaizhong; Zou, Hongbin
Journal of publication	Chemical Science
Year of publication	2020
a	20.0376 ± 0.0007 Å
b	20.0376 ± 0.0007 Å
c	23.8666 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	9582.6 ± 0.6 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 K
Number of distinct elements	5
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.0666
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.1243
Weighted residual factors for all reflections included in the refinement	0.1468
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
256749 (current)	2020-09-25	cif/ Adding structures of 1559189, 1559190, 1559191, 1559192 via cif-deposit CGI script.	1559191.cif