Crystallography Open Database

Information card for entry 7214125

Preview

Coordinates	7214125.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	dia-CpRe(CO)2I2
Chemical name	dia-cyclopentadienyldiiododicarbonyl Re(III)
Formula	C7 H5 I2 O2 Re
Calculated formula	C7 H5 I2 O2 Re
SMILES	C(#[O])[Re]1234(I)([cH]5[cH]3[cH]4[cH]2[cH]15)(C#[O])I
Title of publication	A mechanochemical strategy for oxidative addition: remarkable yields and stereoselectivity in the halogenation of organometallic Re(i) complexes
Authors of publication	Hernández, José G.; Macdonald, Neil A. J.; Mottillo, Cristina; Butler, Ian S.; Friščić, Tomislav
Journal of publication	Green Chemistry
Year of publication	2014
Journal volume	16
Journal issue	3
Pages of publication	1087
a	13.389 ± 0.005 Å
b	9.29 ± 0.004 Å
c	9.128 ± 0.004 Å
α	90°
β	107.669 ± 0.004°
γ	90°
Cell volume	1081.8 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.0479
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.102
Weighted residual factors for all reflections included in the refinement	0.1076
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
180472 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/41.	7214125.cif
105581	2014-03-12	cif/ Adding structures of 7214122, 7214123, 7214124, 7214125 via cif-deposit CGI script.	7214125.cif