Crystallography Open Database

Information card for entry 7233185

Preview

Coordinates	7233185.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H10 N2 S3
Calculated formula	C18 H10 N2 S3
SMILES	s1c2c(nc1c1sc(cc1)c1sc3ccccc3n1)cccc2
Title of publication	Blue emitting C2-symmetrical dibenzothiazolyl substituted pyrrole, furan and thiophene
Authors of publication	Brodie L. Reid; Steven B. Briggs; Louise E. Karagiannidis; Sara Muzzioli; Paolo Raiteri; Mark E. Light; Stefano Stagni; Pierpaolo Brulatti; Philip A. Gale; Mark I. Ogdena; Massimiliano Massi
Journal of publication	Journal of Materials Chemistry C
Year of publication	2013
Journal volume	1
Pages of publication	2209 - 2216
a	6.985 ± 0.0001 Å
b	20.4992 ± 0.0005 Å
c	10.7665 ± 0.0003 Å
α	90°
β	99.844 ± 0.002°
γ	90°
Cell volume	1518.92 ± 0.06 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0836
Residual factor for significantly intense reflections	0.0601
Weighted residual factors for significantly intense reflections	0.1108
Weighted residual factors for all reflections included in the refinement	0.1224
Goodness-of-fit parameter for all reflections included in the refinement	1.125
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
288505 (current)	2023-12-22	Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9880. This change affected only the misspelt variants of the '_iucr_refine_instructions_details' data name.	7233185.cif
217117	2019-07-17	cif/ Adding structures of 7233185 via cif-deposit CGI script.	7233185.cif