Crystallography Open Database

Information card for entry 7014298

Preview

Coordinates	7014298.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H17 Br N3 O3 Re S
Calculated formula	C12 H17 Br N3 O3 Re S
SMILES	[Re]12([S](CCn3[n]2c(cc3C)C)CC[NH2]1)(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	12.7828 ± 0.0015 Å
b	9.3652 ± 0.0009 Å
c	14.9315 ± 0.0019 Å
α	90°
β	111.212 ± 0.01°
γ	90°
Cell volume	1666.4 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0734
Residual factor for significantly intense reflections	0.0467
Weighted residual factors for significantly intense reflections	0.0938
Weighted residual factors for all reflections included in the refinement	0.1109
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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.	7014298.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7014298.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7014298.cif
5315	2011-01-03	../uploads/cif-deposit/cod/cif Adding structures of 7014296, 7014297, 7014298 via cif-deposit CGI script.	7014298.cif