Crystallography Open Database

Information card for entry 1513507

Preview

Coordinates	1513507.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H14 N2
Calculated formula	C16 H14 N2
SMILES	N1(c2ccccc2)C(c2ccccc2CC1)C#N
Title of publication	A Unique Combined Source of "CN" from 1,2-Dichloroethane and TMSN3 in the Copper-Catalyzed Cyanation of a C(sp(3))-H Bond Adjacent to a Nitrogen Atom.
Authors of publication	Zhang, Gen; Ma, Yunxia; Cheng, Guangbin; Liu, Dabin; Wang, Rui
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	3
Pages of publication	656 - 659
a	9.0174 ± 0.0007 Å
b	9.9046 ± 0.0009 Å
c	14.5441 ± 0.0012 Å
α	90°
β	97.245 ± 0.007°
γ	90°
Cell volume	1288.62 ± 0.19 Å³
Cell temperature	295.96 ± 0.1 K
Ambient diffraction temperature	295.96 ± 0.1 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0884
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.1158
Weighted residual factors for all reflections included in the refinement	0.1383
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513507.cif
104659	2014-03-11	cif/ Adding structures of 1513507 via cif-deposit CGI script.	1513507.cif