Crystallography Open Database

Information card for entry 1512450

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Structure parameters

Formula	C14 H18 N4 O2
Calculated formula	C14 H18 N4 O2
SMILES	n1cn(cc1)Cc1ccccc1Cn1ccnc1.O.O
Title of publication	Mercury(II)- and silver(I)-N-heterocyclic carbene complexes of CNC pincer-type ligands: Synthesis, crystal structures and Hofmann-type elimination studies
Authors of publication	Srinivasa Budagumpi; Rosenani A. Haque; Abbas Washeel Salman; Mohammed Z. Ghdhayeb
Journal of publication	Inorganica Chimica Acta
Year of publication	2012
Journal volume	392
Pages of publication	61 - 72
a	8.0777 ± 0.0001 Å
b	8.7249 ± 0.0002 Å
c	10.8716 ± 0.0002 Å
α	80.703 ± 0.001°
β	69.877 ± 0.001°
γ	84.58 ± 0.001°
Cell volume	709.35 ± 0.02 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0817
Residual factor for significantly intense reflections	0.0535
Weighted residual factors for significantly intense reflections	0.1302
Weighted residual factors for all reflections included in the refinement	0.1608
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1512450.cif
176729	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.	1512450.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1512450.cif
89379	2013-10-24	cif/ Adding structures of 1512450 via cif-deposit CGI script.	1512450.cif