Crystallography Open Database

Information card for entry 4025888

Preview

Coordinates	4025888.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1-benzyl-4-(2-thienylethynyl)-1H-1,2,3-triazole
Formula	C15 H11 N3 S
Calculated formula	C15 H11 N3 S
Title of publication	Reactions of Terminal Polyynes with Benzyl Azide
Authors of publication	Thanh Luu; Boris J. Medos; Erin R. Graham; Danielle M. Vallee; Robert McDonald; Michael J. Ferguson; Rik R. Tykwinski
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	8498 - 8507
a	9.933 ± 0.001 Å
b	5.7873 ± 0.0006 Å
c	23.287 ± 0.002 Å
α	90°
β	101.418 ± 0.0014°
γ	90°
Cell volume	1312.2 ± 0.2 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 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	0.0556
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.1137
Weighted residual factors for all reflections included in the refinement	0.1209
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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