Crystallography Open Database

Information card for entry 4113321

Preview

Coordinates	4113321.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H12 N2 O4 S
Calculated formula	C15 H12 N2 O4 S
SMILES	s1c(c2OCCOc2c1)C(=C/c1[nH]cc2OCCOc12)/C#N
Title of publication	Donor-Mediated Band Gap Reduction in a Homologous Series of Conjugated Polymers
Authors of publication	Christopher A. Thomas; Kyukwan Zong; Khalil A. Abboud; Peter J. Steel; John R. Reynolds
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	16440 - 16450
a	8.0521 ± 0.0004 Å
b	9.5708 ± 0.0005 Å
c	10.3402 ± 0.0005 Å
α	107.617 ± 0.001°
β	94.428 ± 0.001°
γ	113.677 ± 0.001°
Cell volume	677.29 ± 0.06 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0386
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.0949
Weighted residual factors for all reflections included in the refinement	0.0979
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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