Crystallography Open Database

Information card for entry 4028159

Preview

Coordinates	4028159.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H13 N5
Calculated formula	C11 H13 N5
SMILES	C1CNC(c2cccc(n2)C2=NCCN2)=N1
Title of publication	Palladium-Catalyzed Multicomponent Synthesis of 2-Aryl-2-imidazolines from Aryl Halides and Diamines
Authors of publication	Joanna V. Geden; Alpa K. Pancholi; Michael Shipman
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	4158 - 4164
a	7.5759 ± 0.0003 Å
b	6.6953 ± 0.0003 Å
c	19.3769 ± 0.001 Å
α	90°
β	96.532 ± 0.005°
γ	90°
Cell volume	976.47 ± 0.08 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0786
Residual factor for significantly intense reflections	0.064
Weighted residual factors for significantly intense reflections	0.1586
Weighted residual factors for all reflections included in the refinement	0.1701
Goodness-of-fit parameter for all reflections included in the refinement	1.105
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4028159.html