Crystallography Open Database

Information card for entry 4075731

Preview

Coordinates	4075731.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H42 F3 O4 Rh S
Calculated formula	C39 H42 F3 O4 Rh S
SMILES	[Rh]12345678([c]9([c]4([c]3([c]2([c]19C)C)C)C)C)[c]1([cH]5[c]6([c]7([cH]81)C(OCCCC)c1ccccc1)c1ccccc1)c1ccccc1.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	13.277 ± 0.002 Å
b	20.202 ± 0.004 Å
c	15.13 ± 0.004 Å
α	90°
β	113.195 ± 0.017°
γ	90°
Cell volume	3730.2 ± 1.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.2435
Residual factor for significantly intense reflections	0.1087
Weighted residual factors for significantly intense reflections	0.2514
Weighted residual factors for all reflections included in the refinement	0.3383
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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.	4075731.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075731.cif
50640	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4075731, 4075732, 4075733, 4075734 via cif-deposit CGI script.	4075731.cif