Crystallography Open Database

Information card for entry 4131442

Preview

Coordinates	4131442.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C130.37 H171.94 Br0.4 F0.4 O12
Calculated formula	C130.364 H171.94 Br0.394 F0.394 O12
Title of publication	Dispersion and Halogen-Bonding Interactions: Binding of the Axial Conformers of Monohalo- and (±)-trans-1,2-Dihalocyclohexanes in Enantiopure Alleno-Acetylenic Cages.
Authors of publication	Gropp, Cornelius; Husch, Tamara; Trapp, Nils; Reiher, Markus; Diederich, François
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	35
Pages of publication	12190 - 12200
a	15.6487 ± 0.0004 Å
b	18.7136 ± 0.0004 Å
c	43.2272 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	12658.8 ± 0.5 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
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	0.0846
Residual factor for significantly intense reflections	0.0572
Weighted residual factors for significantly intense reflections	0.1366
Weighted residual factors for all reflections included in the refinement	0.1499
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
241640 (current)	2019-11-25	cif/ Adding structures of 4131442 via cif-deposit CGI script.	4131442.cif