Crystallography Open Database

Information card for entry 4331527

Preview

Coordinates	4331527.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H42 Cl N4 O3 P2 Rh S
Calculated formula	C46 H42 Cl N4 O3 P2 Rh S
SMILES	[RhH]12(S(=O)(=O)C(=N[N]1=Cc1c2cc(Cl)cc1)N)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.N#CC.O
Title of publication	Rhodium Assisted C−H Activation of Benzaldehyde Thiosemicarbazones and Their Oxidation via Activation of Molecular Oxygen
Authors of publication	Acharyya, Rama; Dutta, Swati; Basuli, Falguni; Peng, Shie-Ming; Lee, Gene-Hsiang; Falvello, Larry R.; Bhattacharya, Samaresh
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	3
Pages of publication	1252 - 1259
a	40.8268 ± 0.0009 Å
b	10.2807 ± 0.0002 Å
c	23.8179 ± 0.0005 Å
α	90°
β	120.13°
γ	90°
Cell volume	8646.3 ± 0.3 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	8
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0732
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.086
Weighted residual factors for all reflections included in the refinement	0.0924
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
179418 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/15.	4331527.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 {}'	4331527.cif
97683	2014-01-29	cif/ Adding structures of 4331527 via cif-deposit CGI script.	4331527.cif