Crystallography Open Database

Information card for entry 1512449

Preview

Structure parameters

Formula	C35 H31 F12 N5 P2
Calculated formula	C35 H31 F12 N5 P2
SMILES	n1(Cc2ccccc2)c2ccccc2[n+](c1)Cc1nc(ccc1)Cn1c[n+](c2c1cccc2)Cc1ccccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
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	9.2329 ± 0.0002 Å
b	40.1567 ± 0.0007 Å
c	10.8913 ± 0.0002 Å
α	90°
β	120.529 ± 0.001°
γ	90°
Cell volume	3478.3 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0968
Residual factor for significantly intense reflections	0.0683
Weighted residual factors for significantly intense reflections	0.1305
Weighted residual factors for all reflections included in the refinement	0.142
Goodness-of-fit parameter for all reflections included in the refinement	1.1
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.	1512449.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.	1512449.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1512449.cif
89378	2013-10-24	cif/ Adding structures of 1512449 via cif-deposit CGI script.	1512449.cif