Crystallography Open Database

Information card for entry 7021015

Preview

Coordinates	7021015.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H11 O5 Re
Calculated formula	C19 H11 O5 Re
SMILES	[Re](/C(=C/c1ccccc1)c1ccccc1)(C#[O])(C#[O])(C#[O])(C#[O])C#[O]
Title of publication	Radical-chain oxidative addition mechanism for the reaction of an [Re(CO)(5)](-) anion with α-bromostilbene.
Authors of publication	Sazonov, Petr K.; Ptushkin, Dmitry S.; Khrustalev, Victor N.; Kolotyrkina, Natal'ya G.; Beletskaya, Irina P.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	12
Pages of publication	4223 - 4232
a	7.4699 ± 0.0003 Å
b	34.0964 ± 0.0014 Å
c	6.7664 ± 0.0003 Å
α	90°
β	92.041 ± 0.001°
γ	90°
Cell volume	1722.29 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0452
Residual factor for significantly intense reflections	0.0437
Weighted residual factors for significantly intense reflections	0.0907
Weighted residual factors for all reflections included in the refinement	0.0914
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
179915 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/10.	7021015.cif
75555	2013-03-10	cif/ Adding structures of 7021015 via cif-deposit CGI script.	7021015.cif