Crystallography Open Database

Information card for entry 4350629

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Coordinates	4350629.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	PhBPEt
Formula	C13 H10 N3 S4
Calculated formula	C13 H10 N3 S4
SMILES	S1SC2=C([N]1)N(C1=NSSC1=C2c1ccccc1)CC
Title of publication	Isostructural bisdithiazolyl and bisthiaselenazolyl radicals: trends in bandwidth and conductivity.
Authors of publication	Brusso, Jaclyn L.; Derakhshan, Shahab; Itkis, Mikhail E.; Kleinke, Holger; Haddon, Robert C.; Oakley, Richard T.; Reed, Robert W.; Richardson, John F.; Robertson, Craig M.; Thompson, Laurence K.
Journal of publication	Inorganic chemistry
Year of publication	2006
Journal volume	45
Journal issue	26
Pages of publication	10958 - 10966
a	10.327 ± 0.002 Å
b	15.407 ± 0.004 Å
c	19.409 ± 0.004 Å
α	85.129 ± 0.004°
β	75.059 ± 0.004°
γ	70.421 ± 0.004°
Cell volume	2811.2 ± 1.1 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0871
Residual factor for significantly intense reflections	0.0615
Weighted residual factors for significantly intense reflections	0.1456
Weighted residual factors for all reflections included in the refinement	0.1763
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
239972 (current)	2019-11-25	cif/ Adding structures of 4350629 via cif-deposit CGI script.	4350629.cif