Crystallography Open Database

Information card for entry 1563120

Preview

Coordinates	1563120.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	theta-(BETS)2[N(CN)2] 3.6H2O
Formula	C22 H23.2 N3 O3.6 S8 Se8
Calculated formula	C22 H16 N3 O3.6 S8 Se8
Title of publication	The first BETS radical cation salts with dicyanamide anion: Crystal growth, structure and conductivity study
Authors of publication	Kushch, N.D.; Buravov, L.I.; Chekhlov, А.N.; Spitsina, N.G.; Kushch, P.P.; Yagubskii, E.B.; Herdtweck, E.; Kobayashi, A.
Journal of publication	Journal of Solid State Chemistry
Year of publication	2011
Journal volume	184
Journal issue	11
Pages of publication	3074 - 3079
a	17.47 ± 0.002 Å
b	4.2876 ± 0.0005 Å
c	11.488 ± 0.001 Å
α	90°
β	98.18 ± 0.01°
γ	90°
Cell volume	851.75 ± 0.16 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0625
Residual factor for significantly intense reflections	0.0309
Weighted residual factors for all reflections	0.0897
Weighted residual factors for significantly intense reflections	0.0568
Goodness-of-fit parameter for all reflections	1.052
Goodness-of-fit parameter for significantly intense reflections	1.089
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
265712 (current)	2021-06-03	cif/ Adding structures of 1563119, 1563120 via cif-deposit CGI script.	1563120.cif