Crystallography Open Database

Information card for entry 4329437

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Structure parameters

Chemical name	9-(tert-butylthio)anthracene
Formula	C18 H18 S
Calculated formula	C18 H18 S
SMILES	S(c1c2ccccc2cc2ccccc12)C(C)(C)C
Title of publication	Synthesis and Structures of Cuprous Triptycylthiolate Complexes
Authors of publication	Skylar J. Ferrara; Joel T. Mague; James P. Donahue
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	6567 - 6576
a	25.5463 ± 0.0012 Å
b	6.9794 ± 0.0003 Å
c	17.7731 ± 0.0008 Å
α	90°
β	116.824 ± 0.001°
γ	90°
Cell volume	2827.9 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0418
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0947
Weighted residual factors for all reflections included in the refinement	0.0999
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
301838 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure.	4329437.cif
201982	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4329437.cif
179397	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/94.	4329437.cif
78494	2013-04-02	cif/ Adding structures of 4329437 via cif-deposit CGI script.	4329437.cif