Crystallography Open Database

Information card for entry 4003110

Preview

Coordinates	4003110.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H94 S8
Calculated formula	C68 H94 S8
Title of publication	Breaking the Bimolecular Crystal: The Effect of Side-Chain Length on Oligothiophene/Fullerene Intercalation
Authors of publication	Burnett, Edmund K.; Cherniawski, Benjamin P.; Rosa, Stephen J.; Smilgies, Detlef-M.; Parkin, Sean; Briseno, Alejandro L.
Journal of publication	Chemistry of Materials
Year of publication	2018
Journal volume	30
Journal issue	8
Pages of publication	2550
a	9.8513 ± 0.0003 Å
b	34.8811 ± 0.001 Å
c	37.774 ± 0.0011 Å
α	90°
β	90.753 ± 0.001°
γ	90°
Cell volume	12978.9 ± 0.7 Å³
Cell temperature	210 ± 2 K
Ambient diffraction temperature	210 ± 2 K
Number of distinct elements	3
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.1215
Residual factor for significantly intense reflections	0.0761
Weighted residual factors for significantly intense reflections	0.1932
Weighted residual factors for all reflections included in the refinement	0.2245
Goodness-of-fit parameter for all reflections included in the refinement	1.089
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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