Crystallography Open Database

Information card for entry 7112278

Preview

Coordinates	7112278.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H78 Cl4 N4 O4
Calculated formula	C64 H78 Cl4 N4 O4
SMILES	C1=[N+](C(=O)C(c2ccc(C3=C([O-])N(C=[N+](C3=O)c3c(cccc3C(C)C)C(C)C)c3c(cccc3C(C)C)C(C)C)cc2)=C([O-])N1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.C(Cl)Cl.C(Cl)Cl
Title of publication	A stable Janus bis(maloNHC) and its zwitterionic coinage metal complexes.
Authors of publication	Tapu, Daniela; McCarty, Zachary; McMillen, Colin
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2014
Journal volume	50
Journal issue	36
Pages of publication	4725 - 4728
a	15.968 ± 0.003 Å
b	9.461 ± 0.0019 Å
c	21.052 ± 0.004 Å
α	90°
β	97.31 ± 0.03°
γ	90°
Cell volume	3154.5 ± 1.1 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 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	0.2052
Residual factor for significantly intense reflections	0.1226
Weighted residual factors for significantly intense reflections	0.2285
Weighted residual factors for all reflections included in the refinement	0.2829
Goodness-of-fit parameter for all reflections included in the refinement	1.228
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
180236 (current)	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 7/11/22.	7112278.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 {}'	7112278.cif
109256	2014-04-10	cif/ Adding structures of 7112276, 7112277, 7112278 via cif-deposit CGI script.	7112278.cif