Crystallography Open Database

Information card for entry 2204588

2204587 << 2204588 >> 2204589

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Coordinates	Coordinates are not available: file is not found.
Structure factors	2204588.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	1,6-Bis(1-phenyl-1H-tetrazol-5-ylsulfanyl)hexane
Formula	C20 H22 N8 S2
Calculated formula	C20 H22 N8 S2
SMILES	C(CCSc1nnnn1c1ccccc1)CCCSc1nnnn1c1ccccc1
Title of publication	1,6-Bis(1-phenyl-1<i>H</i>-tetrazol-5-ylsulfanyl)hexane
Authors of publication	Wang, Wei; Liu, Hui-Min; Zhang, Wen-Qin
Journal of publication	Acta Crystallographica Section E
Year of publication	2004
Journal volume	60
Journal issue	11
Pages of publication	o1979 - o1980
a	7.467 ± 0.003 Å
b	16.753 ± 0.006 Å
c	8.606 ± 0.003 Å
α	90°
β	101.587 ± 0.007°
γ	90°
Cell volume	1054.6 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1008
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for all reflections included in the refinement	0.1101
Goodness-of-fit parameter for all reflections included in the refinement	0.999
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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