Crystallography Open Database

Information card for entry 1504972

Preview

Coordinates	1504972.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,7-Di(bisbenzothiadiazolyl)-9,9-dioctylfluorene
Formula	C53.5 H52 N8 O0.5 S4
Calculated formula	C53.5 H50 N8 O0.5 S4
SMILES	OC.s1nc2c(c3ccc4c(c3)C(c3c4ccc(c3)c3c4nsnc4c(cc3)c3c4nsnc4ccc3)(CCCCCCCC)CCCCCCCC)ccc(c2n1)c1c2nsnc2ccc1
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	14.617 ± 0.003 Å
b	18.06 ± 0.003 Å
c	19.492 ± 0.003 Å
α	85.093 ± 0.008°
β	88.883 ± 0.008°
γ	86.647 ± 0.008°
Cell volume	5117.4 ± 1.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1738
Residual factor for significantly intense reflections	0.0967
Weighted residual factors for significantly intense reflections	0.2528
Weighted residual factors for all reflections included in the refinement	0.314
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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.	1504972.cif
139747	2015-06-28	cif/1 Fixing some Z values and formulae	1504972.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504972.cif
42511	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504972, 1504973 via cif-deposit CGI script.	1504972.cif