Crystallography Open Database

Information card for entry 4110661

Preview

Coordinates	4110661.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H14 N2
Calculated formula	C14 H14 N2
SMILES	N1c2ccc(cc2C=C2CCCC12C)C#N
Title of publication	Tropene Derivatives by Sequential Intermolecular and Transannular, Intramolecular Palladium-Catalyzed Hydroamination of Cycloheptatriene
Authors of publication	Norio Sakai; André Ridder; John F. Hartwig
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	8134 - 8135
a	17.678 ± 0.004 Å
b	5.8367 ± 0.0012 Å
c	10.929 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1127.7 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0775
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1178
Weighted residual factors for all reflections included in the refinement	0.1297
Goodness-of-fit parameter for all reflections included in the refinement	1.004
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178877 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/06.	4110661.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110661.cif
59477	2012-06-12	cif/ Adding structures of 4110661 via cif-deposit CGI script.	4110661.cif