Crystallography Open Database

Information card for entry 4329440

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Structure parameters

Chemical name	Triptycyl(t-butyl)sulfide
Formula	C24 H22 S
Calculated formula	C24 H22 S
SMILES	S(C12c3ccccc3C(c3c1cccc3)c1c2cccc1)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	13.8394 ± 0.0007 Å
b	15.6605 ± 0.0008 Å
c	16.5178 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	3579.9 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0443
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.0893
Weighted residual factors for all reflections included in the refinement	0.0943
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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.	4329440.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.	4329440.cif
78497	2013-04-02	cif/ Adding structures of 4329440 via cif-deposit CGI script.	4329440.cif