Crystallography Open Database

Information card for entry 7063600

Preview

Coordinates	7063600.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(1''R,5R)-N-(3-chlorophenyl)ethyl-(BEDT-TTF)-acetamide
Formula	C20 H18 Cl N O S8
Calculated formula	C20 H18 Cl N O S8
Title of publication	A series of enantiopure BEDT-TTF-acetamide derivatives with two stereogenic centres
Authors of publication	Short, Jonathan I.; Rushbridge, Elizabeth K.; Blundell, Toby J.; Ogar, Joseph O.; Yang, Songjie; Wallis, John D.; Martin, Lee
Journal of publication	New Journal of Chemistry
Year of publication	2025
Journal volume	49
Journal issue	3
Pages of publication	910 - 920
a	9.492 ± 0.00009 Å
b	12.29801 ± 0.00013 Å
c	21.6372 ± 0.0002 Å
α	90°
β	100.093 ± 0.001°
γ	90°
Cell volume	2486.68 ± 0.04 Å³
Cell temperature	120.01 ± 0.1 K
Ambient diffraction temperature	120.01 ± 0.1 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0484
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.1071
Weighted residual factors for all reflections included in the refinement	0.1106
Goodness-of-fit parameter for all reflections included in the refinement	1.081
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
299048 (current)	2025-04-05	cif/ Updating files of 7063591, 7063592, 7063593, 7063594, 7063595, 7063596, 7063597, 7063598, 7063599, 7063600 Original log message: Adding full bibliography for 7063591--7063600.cif.	7063600.cif
297019	2025-01-01	cif/ Adding structures of 7063591, 7063592, 7063593, 7063594, 7063595, 7063596, 7063597, 7063598, 7063599, 7063600 via cif-deposit CGI script.	7063600.cif