Crystallography Open Database

Information card for entry 4078839

Preview

Coordinates	4078839.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H34 Au F6 N4 P
Calculated formula	C24 H34 Au F6 N4 P
SMILES	[Au](=C1N(c2ccccc2N1C(C)C)C(C)C)=C1N2N(CCCC2)C2CCCCC1=2.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Syntheses, Characterizations, and a Preliminary Comparative Cytotoxicity Study of Gold(I) and Gold(III) Complexes Bearing Benzimidazole- and Pyrazole-Derived N-Heterocyclic Carbenes
Authors of publication	Sivaram, Haresh; Tan, Jackie; Huynh, Han Vinh
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	16
Pages of publication	5875
a	10.6027 ± 0.0013 Å
b	13.8516 ± 0.0016 Å
c	18.185 ± 0.002 Å
α	90°
β	102.706 ± 0.002°
γ	90°
Cell volume	2605.3 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0426
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.0854
Weighted residual factors for all reflections included in the refinement	0.0999
Goodness-of-fit parameter for all reflections included in the refinement	1.137
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
178677 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/88.	4078839.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4078839.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4078839.cif
66409	2012-09-09	cif/ Adding structures of 4078837, 4078838, 4078839, 4078840, 4078841 via cif-deposit CGI script.	4078839.cif