Crystallography Open Database

Information card for entry 4132466

Preview

Coordinates	4132466.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H26 Fe O3
Calculated formula	C28 H26 Fe O3
SMILES	[Fe]12345678([cH]9[cH]8[cH]7[cH]6[c]29C(=O)c2c(c6ccccc6cc2)/C=C/C(=O)OC(C)(C)C)[cH]2[cH]3[cH]1[cH]4[cH]52
Title of publication	Modular ipso/ ortho Difunctionalization of Aryl Bromides via Palladium/Norbornene Cooperative Catalysis.
Authors of publication	Dong, Zhe; Lu, Gang; Wang, Jianchun; Liu, Peng; Dong, Guangbin
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	27
Pages of publication	8551 - 8562
a	10.8154 ± 0.0005 Å
b	18.7822 ± 0.001 Å
c	11.4495 ± 0.0006 Å
α	90°
β	109.742 ± 0.001°
γ	90°
Cell volume	2189.11 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0481
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.0737
Weighted residual factors for all reflections included in the refinement	0.0788
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
242439 (current)	2019-11-26	cif/ Adding structures of 4132466 via cif-deposit CGI script.	4132466.cif