Crystallography Open Database

Information card for entry 7212696

Preview

Coordinates	7212696.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H24 N6 O2 S8
Calculated formula	C42 H24 N6 O2 S8
SMILES	C1(=O)SC2=C(S1)SC(=C(c1ccncc1)S2)c1ccncc1.n1ccc(C#Cc2ccncc2)cc1.C1(=O)SC2=C(S1)SC(=C(c1ccncc1)S2)c1ccncc1
Title of publication	A unique co-crystallisation motif for bis(4-pyridyl)acetylene involving S⋯spC interactions with a fused 1,3-dithiole ring
Authors of publication	Dias, Sandra I. G.; Rabaça, Sandra; Santos, Isabel C.; Wallis, John D.; Almeida, Manuel
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	11
Pages of publication	3397
a	31.9495 ± 0.0006 Å
b	7.3661 ± 0.0002 Å
c	20.7736 ± 0.0006 Å
α	90°
β	125.116 ± 0.001°
γ	90°
Cell volume	3999.09 ± 0.18 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	0.0494
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.0831
Weighted residual factors for all reflections included in the refinement	0.0889
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180457 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/26.	7212696.cif
93233	2014-01-12	cif/ Adding structures of 7212696 via cif-deposit CGI script.	7212696.cif