Crystallography Open Database

Information card for entry 4075734

Preview

Coordinates	4075734.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H39 F3 N O3 Rh S2
Calculated formula	C39 H39 F3 N O3 Rh S2
SMILES	[Rh]12345678([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)[c]1([cH]5[c]6([c]7([cH]81)C(N=C=S)c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Preparation of Novel Rhodonocenium Complexes via [2 + 2 + 1] Cyclotrimerization of Terminal Aryl Alkynes
Authors of publication	Han, Won Seok; Lee, Soon W.
Journal of publication	Organometallics
Year of publication	2005
Journal volume	24
Journal issue	5
Pages of publication	997
a	22.531 ± 0.003 Å
b	7.8443 ± 0.0016 Å
c	20.623 ± 0.003 Å
α	90°
β	90.929 ± 0.009°
γ	90°
Cell volume	3644.4 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
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	0.0677
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.1061
Weighted residual factors for all reflections included in the refinement	0.1227
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
178646 (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 4/07/57.	4075734.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075734.cif
50640	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4075731, 4075732, 4075733, 4075734 via cif-deposit CGI script.	4075734.cif