Crystallography Open Database

Information card for entry 4025893

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Structure parameters

Chemical name	1-benzyl-4-(4-phenylbuta-1,3-diyn-1-yl)-4,5-dihydro-1H-1,2,3-triazole
Formula	C19 H13 N3
Calculated formula	C19 H13 N3
SMILES	n1(nnc(c1)C#CC#Cc1ccccc1)Cc1ccccc1
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	6.3632 ± 0.0008 Å
b	7.9519 ± 0.0009 Å
c	15.1874 ± 0.0018 Å
α	102.356 ± 0.0018°
β	95.3363 ± 0.0018°
γ	91.0645 ± 0.0018°
Cell volume	746.84 ± 0.15 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0678
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.1142
Weighted residual factors for all reflections included in the refinement	0.1274
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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