Crystallography Open Database

Information card for entry 7112027

7112026 << 7112027 >> 7112028

Preview

Coordinates	7112027.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H22 N2
Calculated formula	C28 H22 N2
SMILES	n1(c(c(nc1c1ccccc1)c1ccccc1)c1ccccc1)Cc1ccccc1
Title of publication	Ni(II)-salt catalyzed activation of primary amine-sp3Calpha-H and cyclization with 1,2-diketone to tetrasubstituted imidazoles
Authors of publication	Srikanta Samanta; Dipanwita Roy; Saikat Khamarui; Dilip K. Maiti
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	2477
a	10.24 ± 0.02 Å
b	10.26 ± 0.02 Å
c	21.35 ± 0.04 Å
α	94.42 ± 0.03°
β	103.09 ± 0.03°
γ	91.42 ± 0.02°
Cell volume	2176 ± 7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.116
Residual factor for significantly intense reflections	0.0888
Weighted residual factors for significantly intense reflections	0.2588
Weighted residual factors for all reflections included in the refinement	0.2767
Goodness-of-fit parameter for all reflections included in the refinement	1.112
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.	7112027.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.	7112027.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7112027.cif
103352	2014-03-03	cif/ Adding structures of 7112027 via cif-deposit CGI script.	7112027.cif