Crystallography Open Database

Information card for entry 2019349

2019348 << 2019349 >> 2019350

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Structure parameters

Chemical name	t-butylperthiophosphonic anhydride
Formula	C8 H18 P2 S4
Calculated formula	C8 H18 P2 S4
SMILES	C(C)(C)(P1(SP(C(C)(C)C)(S1)=S)=S)C
Title of publication	A monoclinic polymorph of bis(tert-butylperthiophosphonic) dianhydride
Authors of publication	Ziemer, Burkhard; Steinberger, Hans-Uwe
Journal of publication	Acta Crystallographica Section C Crystal Structure Communications
Year of publication	2000
Journal volume	56
Journal issue	3
Pages of publication	e95
a	9.7313 ± 0.0008 Å
b	9.2898 ± 0.0011 Å
c	8.115 ± 0.001 Å
α	90°
β	104.252 ± 0.008°
γ	90°
Cell volume	711.03 ± 0.14 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	4
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.025
Residual factor for significantly intense reflections	0.025
Weighted residual factors for all reflections included in the refinement	0.064
Goodness-of-fit parameter for all reflections included in the refinement	1.145
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
301798 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure.	2019349.cif
176760	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2019349.cif
99283	2014-01-30	cif/ Adding structures of 2019349 via cif-deposit CGI script.	2019349.cif