Crystallography Open Database

Information card for entry 4132042

4132041 << 4132042 >> 4132043

Preview

Coordinates	4132042.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C128.45 H146.48 Br4.81 I12 N24 Zn6
Calculated formula	C128.444 H146.476 Br4.804 I12 N24 Zn6
Title of publication	Stereospecific Ring Contraction of Bromocycloheptenes through Dyotropic Rearrangements via Nonclassical Carbocation-Anion Pairs.
Authors of publication	Goh, Shermin S.; Champagne, Pier Alexandre; Guduguntla, Sureshbabu; Kikuchi, Takashi; Fujita, Makoto; Houk, K. N.; Feringa, Ben L.
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	15
Pages of publication	4986 - 4990
a	35.1167 ± 0.0005 Å
b	14.8989 ± 0.0002 Å
c	30.9479 ± 0.0004 Å
α	90°
β	101.33 ± 0.001°
γ	90°
Cell volume	15876.4 ± 0.4 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	6
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0638
Residual factor for significantly intense reflections	0.0565
Weighted residual factors for significantly intense reflections	0.1567
Weighted residual factors for all reflections included in the refinement	0.1625
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
242084 (current)	2019-11-25	cif/ Adding structures of 4132042 via cif-deposit CGI script.	4132042.cif