Crystallography Open Database

Information card for entry 4079550

Preview

Coordinates	4079550.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H20 Cl N6 O8 Rh
Calculated formula	C23 H20 Cl N6 O8 Rh
SMILES	[Rh]123(Cl)(=C4N(C=CN4c4c(N(=O)=O)cc(N(=O)=O)cc4)c4c(N(=O)=O)cc(N(=O)=O)cc4)[CH]4=[CH]1CC[CH]2=[CH]3CC4
Title of publication	N-Heterocyclic Carbenes with aN-2,4-Dinitrophenyl Substituent: Comparison with PPh3and IPr
Authors of publication	Sato, Tetsuo; Hirose, Yoichi; Yoshioka, Daisuke; Oi, Shuichi
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	19
Pages of publication	6995
a	17.649 ± 0.003 Å
b	7.1994 ± 0.001 Å
c	19.254 ± 0.003 Å
α	90°
β	97.42 ± 0.002°
γ	90°
Cell volume	2426 ± 0.7 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0266
Residual factor for significantly intense reflections	0.0233
Weighted residual factors for significantly intense reflections	0.0616
Weighted residual factors for all reflections included in the refinement	0.0638
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
178684 (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 4/07/95.	4079550.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4079550.cif
72477	2013-01-21	cif/ Adding structures of 4079550 via cif-deposit CGI script.	4079550.cif