Crystallography Open Database

Information card for entry 4031913

4031912 << 4031913 >> 4031914

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Coordinates	4031913.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	7,11,18,21-Tetrathiatrispiro[5.2.2.512.29.26]henicosane
Formula	C17 H28 S4
Calculated formula	C17 H28 S4
SMILES	C12(CSC3(CCCCC3)SC1)CSC1(CCCCC1)SC2
Title of publication	Molecular Rods Based on Oligo-spiro-thioketals.
Authors of publication	Wessig, P.; Gerngroß, M; Freyse, D.; Bruhns, P.; Przezdziak, M.; Schilde, U.; Kelling, A.
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	3
Pages of publication	1125 - 1136
a	5.9887 ± 0.0002 Å
b	10.5588 ± 0.0003 Å
c	28.4505 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1799.02 ± 0.1 Å³
Cell temperature	210 ± 2 K
Ambient diffraction temperature	210 ± 2 K
Number of distinct elements	3
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	0.0397
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0972
Weighted residual factors for all reflections included in the refinement	0.0987
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
177250 (current)	2016-03-04	cif/ Adding structures of 4031913 via cif-deposit CGI script.	4031913.cif