Crystallography Open Database

Information card for entry 4025894

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Structure parameters

Formula	C20 H15 N3 O
Calculated formula	C20 H15 N3 O
SMILES	O(c1ccc(C#CC#Cc2nnn(c2)Cc2ccccc2)cc1)C
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	10.7789 ± 0.001 Å
b	5.6104 ± 0.0005 Å
c	14.1828 ± 0.0013 Å
α	90°
β	108.653 ± 0.0013°
γ	90°
Cell volume	812.64 ± 0.13 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0343
Residual factor for significantly intense reflections	0.0306
Weighted residual factors for significantly intense reflections	0.0789
Weighted residual factors for all reflections included in the refinement	0.0817
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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