Crystallography Open Database

Information card for entry 4035523

Preview

Coordinates	4035523.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H12 N4
Calculated formula	C16 H12 N4
SMILES	c1ccccc1c1c(C#N)nnn1c1ccc(cc1)C
Title of publication	Synthesis of 1-Cyanoalkynes and Their Ruthenium(II)-Catalyzed Cycloaddition with Organic Azides to Afford 4-Cyano-1,2,3-triazoles.
Authors of publication	Liu, Peiye; Clark, Ronald J.; Zhu, Lei
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	9
Pages of publication	5092 - 5103
a	7.1531 ± 0.0005 Å
b	9.1337 ± 0.0006 Å
c	11.3187 ± 0.0008 Å
α	70.2601 ± 0.0007°
β	80.8817 ± 0.0008°
γ	87.0438 ± 0.0008°
Cell volume	687.25 ± 0.08 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 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	0.0456
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.1075
Weighted residual factors for all reflections included in the refinement	0.1127
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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