Crystallography Open Database

Information card for entry 1543809

Preview

Coordinates	1543809.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H42 O2 S8
Calculated formula	C40 H42 O2 S8
SMILES	S1C(=Cc2ccc3c4c2ccc2c(ccc(c42)c(OC/C=C/CCC)c3OC/C=C/CCC)C=C2SC(=C(S2)SC)SC)SC(=C1SC)SC
Title of publication	A Macrocyclization of 1,8-Bis(dithiafulvenyl)pyrenes.
Authors of publication	Khadem, Mohammadreza; Walsh, Joshua C.; Bodwell, Graham J.; Zhao, Yuming
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	10
Pages of publication	2403 - 2406
a	4.4192 ± 0.0003 Å
b	33.029 ± 0.002 Å
c	27.3541 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	3992.7 ± 0.5 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.199
Residual factor for significantly intense reflections	0.0915
Weighted residual factors for significantly intense reflections	0.2437
Weighted residual factors for all reflections included in the refinement	0.3251
Goodness-of-fit parameter for all reflections included in the refinement	1.012
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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