Crystallography Open Database

Information card for entry 4515132

Preview

Coordinates	4515132.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H27 N S8
Calculated formula	C26 H27 N S8
SMILES	c12ccc(c3ccc(s3)SCCCCSc3ccc(c4ccc(s4)SCCCCS1)s3)s2.CC#N
Title of publication	Synthesis of Tetrathia-Oligothiophene Macrocycles.
Authors of publication	Press, David J.; Gendy, Chris; Pasalkar, Samruddhi; Schechtel, Shauna; Heyne, Belinda; Sutherland, Todd C.
Journal of publication	ACS omega
Year of publication	2019
Journal volume	4
Journal issue	2
Pages of publication	3405 - 3408
a	12.8026 ± 0.0007 Å
b	18.5047 ± 0.0007 Å
c	12.4753 ± 0.0007 Å
α	90°
β	100.02 ± 0.002°
γ	90°
Cell volume	2910.4 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0565
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.0729
Weighted residual factors for all reflections included in the refinement	0.0843
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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