Crystallography Open Database

Information card for entry 7014297

Preview

Coordinates	7014297.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H18 Br N4 O3 Re
Calculated formula	C12 H18 Br N4 O3 Re
SMILES	[Re]12([NH2]CC[NH]1CCn1[n]2c(cc1C)C)(C#[O])(C#[O])C#[O].[Br-]
Title of publication	Coordination capabilities of pyrazolyl containing ligands towards the fac-[Re(CO)3]+ moiety
Authors of publication	Isabel Santos; Susana Alves; Joao D. G. Correia; Angela Domingos; Antonio Paulo
Journal of publication	J. Chem. Soc., Dalton Trans.
Year of publication	2002
Journal issue	24
Pages of publication	4714 - 4719
a	8.627 ± 0.0011 Å
b	9.094 ± 0.0015 Å
c	10.7625 ± 0.0016 Å
α	88.582 ± 0.018°
β	85.696 ± 0.013°
γ	74.688 ± 0.014°
Cell volume	812.1 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0366
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for significantly intense reflections	0.0693
Weighted residual factors for all reflections included in the refinement	0.0734
Goodness-of-fit parameter for all reflections included in the refinement	0.987
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
179846 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/42.	7014297.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7014297.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7014297.cif
5315	2011-01-03	../uploads/cif-deposit/cod/cif Adding structures of 7014296, 7014297, 7014298 via cif-deposit CGI script.	7014297.cif