Crystallography Open Database

Information card for entry 2020738

2020737 << 2020738 >> 2020739

Preview

Coordinates	2020738.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	5,6-Bis(9<i>H</i>-carbazol-9-yl)benzo[<i>c</i>][1,2,5]thiadiazole 0.125-hydrate
Formula	C30 H18.25 N4 O0.12 S
Calculated formula	C30 H18.25 N4 O0.125 S
Title of publication	Crystal structure of 5,6-bis(9<i>H</i>-carbazol-9-yl)benzo[<i>c</i>][1,2,5]thiadiazole: distortion from a hypothetical higher-symmetry structure
Authors of publication	Averkiev, Boris B.; Davydenko, Iryna; Wang, Xu; Barlow, Stephen; Marder, Seth R.
Journal of publication	Acta Crystallographica Section C
Year of publication	2017
Journal volume	73
Journal issue	4
Pages of publication	319 - 324
a	28.338 ± 0.003 Å
b	12.9466 ± 0.0012 Å
c	26.799 ± 0.003 Å
α	90°
β	113.336 ± 0.001°
γ	90°
Cell volume	9027.8 ± 1.6 Å³
Cell temperature	215 ± 2 K
Ambient diffraction temperature	215 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0599
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.1239
Weighted residual factors for all reflections included in the refinement	0.1332
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
196536 (current)	2017-05-06	cif/ Updating files of 2020737, 2020738 Original log message: Adding full bibliography for 2020737--2020738.cif.	2020738.cif
194087	2017-03-08	cif/ hkl/ Adding structures of 2020737, 2020738 via cif-deposit CGI script.	2020738.cif