Crystallography Open Database

Information card for entry 4000703

Preview

Coordinates	4000703.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	10051m
Chemical name	10051m
Formula	C42 H46 S6
Calculated formula	C42 H46 S6
SMILES	CCCCc1c(sc(c1CCCC)c1cccs1)c1ccc(s1)C#Cc1ccc(s1)c1sc(c(c1CCCC)CCCC)c1cccs1
Title of publication	Oligothiophene Tetracyanobutadienes: Alternative Donor−Acceptor Architectures for Molecular and Polymeric Materials†
Authors of publication	Pappenfus, Ted M.; Schneiderman, Deborah K.; Casado, Juan; López Navarrete, Juan T.; Ruiz Delgado, M. Carmen; Zotti, Gianni; Vercelli, Barbara; Lovander, Matthew D.; Hinkle, Lindsay M.; Bohnsack, Jon N.; Mann, Kent R.
Journal of publication	Chemistry of Materials
Year of publication	2011
Journal volume	23
Journal issue	3
Pages of publication	823
a	5.9336 ± 0.0017 Å
b	7.31 ± 0.002 Å
c	22.707 ± 0.006 Å
α	82.283 ± 0.003°
β	82.706 ± 0.004°
γ	78.117 ± 0.004°
Cell volume	950.1 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0636
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.0884
Weighted residual factors for all reflections included in the refinement	0.0992
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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