Crystallography Open Database

Information card for entry 4131296

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Coordinates	4131296.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H59 Cl3 N O4 P Pd
Calculated formula	C42 H59 Cl3 N O4 P Pd
SMILES	[Pd]1([P](c2c(c(OC)ccc2OC)[c]21c(cc(cc2C(C)C)C(C)C)C(C)C)(C1CCCCC1)C1CCCCC1)(N(=O)=O)c1ccccc1.ClC(Cl)Cl
Title of publication	The Suzuki-Miyaura Coupling of Nitroarenes.
Authors of publication	Yadav, M. Ramu; Nagaoka, Masahiro; Kashihara, Myuto; Zhong, Rong-Lin; Miyazaki, Takanori; Sakaki, Shigeyoshi; Nakao, Yoshiaki
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	28
Pages of publication	9423 - 9426
a	11.313 ± 0.002 Å
b	11.747 ± 0.002 Å
c	18.32 ± 0.004 Å
α	100.322 ± 0.001°
β	103.982 ± 0.002°
γ	105.943 ± 0.002°
Cell volume	2191.5 ± 0.7 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	143 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0698
Residual factor for significantly intense reflections	0.0553
Weighted residual factors for significantly intense reflections	0.1335
Weighted residual factors for all reflections included in the refinement	0.1459
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
241528 (current)	2019-11-25	cif/ Adding structures of 4131296 via cif-deposit CGI script.	4131296.cif