Crystallography Open Database

Information card for entry 7004755

Preview

Coordinates	7004755.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H16 Br2 N3 O4 Re
Calculated formula	C9 H14 Br2 N3 O4 Re
SMILES	[Re]123(Br)(C(=O)[N]41CC[NH]2CC[NH]3CC4)(C#[O])C#[O].[Br-].O
Title of publication	Ligand-mediated decarbonylation as an efficient synthetic method to Re(i) and Re(ii) dicarbonyl complexes
Authors of publication	Zobi, Fabio; Spingler, Bernhard; Alberto, Roger
Journal of publication	Dalton Transactions
Year of publication	2008
Journal issue	39
Pages of publication	5287 - 5289
a	8.2862 ± 0.0006 Å
b	14.8528 ± 0.0008 Å
c	11.8676 ± 0.0006 Å
α	90°
β	90.936 ± 0.005°
γ	90°
Cell volume	1460.39 ± 0.15 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	6
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	0.1007
Residual factor for significantly intense reflections	0.0541
Weighted residual factors for significantly intense reflections	0.1323
Weighted residual factors for all reflections included in the refinement	0.1426
Goodness-of-fit parameter for all reflections included in the refinement	0.755
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179751 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/47.	7004755.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7004755.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7004755.cif
1173	2010-05-16	cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing.	7004755.cif