Crystallography Open Database

Information card for entry 4131278

Preview

Coordinates	4131278.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H47 Cl3 In N3 O3 P2 Pd S3
Calculated formula	C45 H47 Cl3 In N3 O3 P2 Pd S3
SMILES	[Pd]12([In]34(Cl)(Cl)[n]5c([P]1(c1ccccc1)c1ccccc1)cccc5c1[n]3c(ccc1)c1[n]4c([P]2(c2ccccc2)c2ccccc2)ccc1)Cl.S(=O)(C)C.S(=O)(C)C.S(=O)(C)C
Title of publication	Synthesis, Structure, and Catalysis of Palladium Complexes Bearing a Group 13 Metalloligand: Remarkable Effect of an Aluminum-Metalloligand in Hydrosilylation of CO<sub>2</sub>.
Authors of publication	Takaya, Jun; Iwasawa, Nobuharu
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	17
Pages of publication	6074 - 6077
a	15.37 ± 0.0003 Å
b	18.6633 ± 0.0004 Å
c	17.1449 ± 0.0003 Å
α	90°
β	105.464 ± 0.002°
γ	90°
Cell volume	4740.05 ± 0.17 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	9
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.064
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.1421
Weighted residual factors for all reflections included in the refinement	0.154
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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
241512 (current)	2019-11-25	cif/ Adding structures of 4131273, 4131274, 4131275, 4131276, 4131277, 4131278 via cif-deposit CGI script.	4131278.cif