Crystallography Open Database

Information card for entry 7027431

Preview

Coordinates	7027431.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H10 F4 O4 Re2
Calculated formula	C20 H10 F4 O4 Re2
SMILES	[Re]12345([Re]6789(C#[O])(C#[O])([c]%101[cH]2[cH]3[cH]4[cH]5%10)[cH]1[cH]6[cH]7[cH]8[cH]91)(C#[O])(C#[O])c1c(F)c(F)cc(F)c1F
Title of publication	Photochemical reactions of [Re(η5-C5R5)(CO)3] (R = H or Me) with partially fluorinated benzenes: C‒H and C‒F activation
Authors of publication	Godoy, Fernando; Higgitt, Catherine L.; Klahn, A. Hugo; Oelckers, Beatriz; Parsons, Simon; Perutz, Robin N.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	12
Pages of publication	2039
a	7.769 ± 0.002 Å
b	19.351 ± 0.006 Å
c	12.688 ± 0.003 Å
α	90°
β	104.41 ± 0.02°
γ	90°
Cell volume	1847.5 ± 0.9 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.04
Goodness-of-fit parameter for significantly intense reflections	1.1494
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
211332 (current)	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	7027431.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7027431.cif
95371	2014-01-28	cif/ Adding structures of 7027431 via cif-deposit CGI script.	7027431.cif