Crystallography Open Database

Information card for entry 4329441

Preview

Structure parameters

Chemical name	[Tetra-n-butylammonium][9-triptylcylthiolate]
Formula	C36 H49 N S
Calculated formula	C36 H49 N S
SMILES	[S-]C12c3ccccc3C(c3ccccc13)c1c2cccc1.[N+](CCCC)(CCCC)(CCCC)CCCC
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	12.116 ± 0.006 Å
b	16.18 ± 0.008 Å
c	16.321 ± 0.008 Å
α	90°
β	97.575 ± 0.006°
γ	90°
Cell volume	3172 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0505
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for significantly intense reflections	0.103
Weighted residual factors for all reflections included in the refinement	0.1105
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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.	4329441.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.	4329441.cif
78498	2013-04-02	cif/ Adding structures of 4329441 via cif-deposit CGI script.	4329441.cif