Crystallography Open Database

Information card for entry 8102516

Preview

Coordinates	8102516.cif
External links	PubChem

Structure parameters

Chemical name	9-Ethyl-3-[(E)-2-(thiophen-2-yl)vinyl]-9H-carbazole
Formula	C20 H17 N S
Calculated formula	C20 H17 N S
SMILES	c1ccc(/C=C/c2ccc3c(c2)c2ccccc2n3CC)s1
Title of publication	Crystal structure of 9-ethyl-3-[(E)-2-(thiophen-2-yl)vinyl]-9H-carbazole, C20H17NS
Authors of publication	Guohui Zhang; Yunlong Deng; Duxia Cao; Zhiqiang Liu
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2009
Journal volume	224
Journal issue	4
Pages of publication	525
a	11.816 ± 0.0002 Å
b	5.598 ± 0.0001 Å
c	24.4572 ± 0.0003 Å
α	90°
β	97.619 ± 0.001°
γ	90°
Cell volume	1603.46 ± 0.04 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0806
Residual factor for significantly intense reflections	0.0568
Weighted residual factors for significantly intense reflections	0.1561
Weighted residual factors for all reflections included in the refinement	0.1757
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
301880 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure.	8102516.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	8102516.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102516.cif
13255	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102516 via cif-deposit CGI script.	8102516.cif