Crystallography Open Database

Information card for entry 7112066

7112065 << 7112066 >> 7112067

Preview

Coordinates	7112066.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H10 N4
Calculated formula	C10 H10 N4
SMILES	n1(nnnc1/C=C/c1ccccc1)C
Title of publication	A second-generation ligand for the enantioselective rhodium-catalyzed addition of arylboronic acids to alkenylazaarenes
Authors of publication	Iain D. Roy; Alan R. Burns; Graham Pattison; Boris Michel; Alexandra J. Parker; Hon Wai Lam
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	2865
a	9.3737 ± 0.0002 Å
b	8.5684 ± 0.0002 Å
c	23.0087 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1848 ± 0.08 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0513
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.1105
Weighted residual factors for all reflections included in the refinement	0.1172
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
301857 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7112066.cif
180234	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/20.	7112066.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7112066.cif
103767	2014-03-07	cif/ Adding structures of 7112066, 7112067 via cif-deposit CGI script.	7112066.cif