Crystallography Open Database

Information card for entry 4113139

Preview

Coordinates	4113139.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H80 Cl10 O2 P4 Rh2 S2
Calculated formula	C84 H80 Cl10 O2 P4 Rh2 S2
SMILES	C1[S]2c3ccc(cc3)c3ccc(cc3)OCC[P](c3ccccc3)(c3ccccc3)[Rh]3([P](CC[S]3c3ccc(cc3)c3ccc(OCC[P]([Rh]2(Cl)[P](C1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)cc3)(c1ccccc1)c1ccccc1)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
Title of publication	Halide-Induced Supramolecular Ligand Rearrangement
Authors of publication	Aaron M. Brown; Maxim V. Ovchinnikov; Charlotte L. Stern; Chad A. Mirkin
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	14316 - 14317
a	9.8954 ± 0.0006 Å
b	12.8828 ± 0.0008 Å
c	17.6478 ± 0.0011 Å
α	68.85 ± 0.001°
β	89.356 ± 0.001°
γ	81.645 ± 0.001°
Cell volume	2073.9 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0508
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.1199
Weighted residual factors for all reflections included in the refinement	0.1262
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
178902 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/31.	4113139.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113139.cif
65560	2012-09-05	cif/ Adding structures of 4113139 via cif-deposit CGI script.	4113139.cif