Crystallography Open Database

Information card for entry 7060211

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Coordinates	7060211.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H16 O4 S2
Calculated formula	C22 H16 O4 S2
SMILES	s1c(c2cccc3c2c(c2scc4OCCOc24)ccc3)c2OCCOc2c1
Title of publication	Multichannel transport in conjugated polymers based on through-space conjugated naphthalene
Authors of publication	Li, Meijing; Zhang, Xinxin; Zhen, Shijie; Xu, Jingkun
Journal of publication	New Journal of Chemistry
Year of publication	2021
Journal volume	45
Journal issue	4
Pages of publication	1795 - 1799
a	8.1911 ± 0.0001 Å
b	15.514 ± 0.0001 Å
c	14.1816 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1802.15 ± 0.04 Å³
Cell temperature	149.99 ± 0.1 K
Ambient diffraction temperature	149.99 ± 0.1 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0225
Residual factor for significantly intense reflections	0.0223
Weighted residual factors for significantly intense reflections	0.0586
Weighted residual factors for all reflections included in the refinement	0.0588
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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