Crystallography Open Database

Information card for entry 1504973

Preview

Coordinates	1504973.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	7,7'-di(9,9-dioctylfluoren-2-yl)-4,4'-bis(2,1,3-benzothiadazole)
Formula	C70.25 H86.25 Cl0.75 N4 S2
Calculated formula	C70.26 H86.26 Cl0.78 N4 S2
Title of publication	A simple route toward the synthesis of bisbenzothiadiazole derivatives.
Authors of publication	Anant, Piyush; Lucas, Nigel T.; Jacob, Josemon
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	24
Pages of publication	5533 - 5536
a	40.494 ± 0.002 Å
b	15.6042 ± 0.0009 Å
c	9.6955 ± 0.0006 Å
α	90°
β	90.201 ± 0.002°
γ	90°
Cell volume	6126.3 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0734
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.1163
Weighted residual factors for all reflections included in the refinement	0.1313
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1504973.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504973.cif
42511	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504972, 1504973 via cif-deposit CGI script.	1504973.cif