Crystallography Open Database

Information card for entry 4132727

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Coordinates	4132727.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C112 H104 N8 O8
Calculated formula	C112 H104 N8 O8
Title of publication	Dynamic Kinetic Asymmetric Heck Reaction for the Simultaneous Generation of Central and Axial Chirality.
Authors of publication	Carmona, José A; Hornillos, Valentín; Ramírez-López, Pedro; Ros, Abel; Iglesias-Sigüenza, Javier; Gómez-Bengoa, Enrique; Fernández, Rosario; Lassaletta, José M
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	35
Pages of publication	11067 - 11075
a	9.3299 ± 0.0004 Å
b	11.8388 ± 0.0005 Å
c	20.3171 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2244.12 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0353
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for significantly intense reflections	0.1082
Weighted residual factors for all reflections included in the refinement	0.1086
Goodness-of-fit parameter for all reflections included in the refinement	0.867
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
242648 (current)	2019-11-26	cif/ Adding structures of 4132727 via cif-deposit CGI script.	4132727.cif