Crystallography Open Database

Information card for entry 4321196

Preview

Coordinates	4321196.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H68 Cl6 O6 P4 Rh2
Calculated formula	C70 H64 Cl2 O6 P4 Rh2
SMILES	C1Oc2ccc(cc2)OCC[P](c2ccccc2)(c2ccccc2)[Rh]([P](CCOc2ccc(cc2)OCC[P](c2ccccc2)(c2ccccc2)[Rh](C#[O])([P](c2ccccc2)(C1)c1ccccc1)Cl)(c1ccccc1)c1ccccc1)(C#[O])Cl
Title of publication	Neutral Macrocycles via Halide-Induced Ring Opening of Binuclear Condensed Intermediates
Authors of publication	Felicia M. Dixon; Adam H. Eisenberg; Joshua R. Farrell; Chad A. Mirkin; Louise M. Liable-Sands; Arnold L. Rheingold
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	3432 - 3433
a	21.1237 ± 0.0003 Å
b	9.6962 ± 0.0002 Å
c	35.2862 ± 0.0004 Å
α	90°
β	98.513 ± 0.0004°
γ	90°
Cell volume	7147.7 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0931
Residual factor for significantly intense reflections	0.0767
Weighted residual factors for significantly intense reflections	0.1807
Weighted residual factors for all reflections included in the refinement	0.1911
Goodness-of-fit parameter for all reflections included in the refinement	1.499
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
179314 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/11.	4321196.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4321196.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4321196.cif
18546	2011-05-02	../uploads/cif-deposit/cod/cif Adding structures of 4321196 via cif-deposit CGI script.	4321196.cif