Crystallography Open Database

Information card for entry 7063593

Preview

Coordinates	7063593.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[1''-S,5S-8]2I3
Formula	C44 H42 I3 N2 O6 S16
Calculated formula	C44 H42 I3 N2 O6 S16
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
a	9.75418 ± 0.00015 Å
b	12.01883 ± 0.00017 Å
c	23.5844 ± 0.0003 Å
α	90°
β	95.4955 ± 0.0012°
γ	90°
Cell volume	2752.18 ± 0.07 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 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	0.0855
Residual factor for significantly intense reflections	0.0812
Weighted residual factors for significantly intense reflections	0.2071
Weighted residual factors for all reflections included in the refinement	0.2117
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7063593.html