Crystallography Open Database

Information card for entry 4341458

Preview

Coordinates	4341458.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H9 Br N3 O3 Re
Calculated formula	C12 H9 Br N3 O3 Re
SMILES	Br[Re]1(C#[O])(C#[O])(C#[O])[n]2cc3ccccc3n2C(C)=[NH]1
Title of publication	Pyrazolylamidino Ligands from Coupling of Acetonitrile and Pyrazoles: A Systematic Study.
Authors of publication	Gómez-Iglesias, Patricia; Arroyo, Marta; Bajo, Sonia; Strohmann, Carsten; Miguel, Daniel; Villafañe, Fernando
Journal of publication	Inorganic chemistry
Year of publication	2014
Pages of publication	141107133009008
a	12.018 ± 0.0008 Å
b	11.8256 ± 0.0005 Å
c	10.1277 ± 0.0006 Å
α	90°
β	112.233 ± 0.007°
γ	90°
Cell volume	1332.34 ± 0.15 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0344
Residual factor for significantly intense reflections	0.0236
Weighted residual factors for significantly intense reflections	0.0384
Weighted residual factors for all reflections included in the refinement	0.0391
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
179517 (current)	2016-03-23	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/14.	4341458.cif
126662	2014-11-08	cif/ Adding structures of 4341458, 4341459, 4341460, 4341461, 4341462, 4341463, 4341464 via cif-deposit CGI script.	4341458.cif