Crystallography Open Database

Information card for entry 4333281

Preview

Coordinates	4333281.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H10 Cl N4 O3 Re
Calculated formula	C13 H10 Cl N4 O3 Re
SMILES	C(#[O])[Re]1(C#[O])(C#[O])(Cl)[n]2cc(C)ncc2c2cnc(c[n]12)C
Title of publication	Synthesis, characterization, photophysical, and computational studies of rhenium(I) tricarbonyl complexes containing the derivatives of bipyrazine.
Authors of publication	Kirgan, Robert; Simpson, Megan; Moore, Curtis; Day, Jeff; Bui, Loan; Tanner, Clayton; Rillema, D. Paul
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	16
Pages of publication	6464 - 6472
a	27.105 ± 0.0005 Å
b	27.105 ± 0.0005 Å
c	11.2195 ± 0.0004 Å
α	90°
β	90°
γ	120°
Cell volume	7138.4 ± 0.3 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	6
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.029
Residual factor for significantly intense reflections	0.0238
Weighted residual factors for significantly intense reflections	0.0394
Weighted residual factors for all reflections included in the refinement	0.0401
Goodness-of-fit parameter for all reflections included in the refinement	1.121
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
179435 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/32.	4333281.cif
116744	2014-06-13	cif/ Updating files of 4333280, 4333281, 4333282 Original log message: Adding full bibliography for 4333280--4333282.cif.	4333281.cif
98902	2014-01-30	cif/ Adding structures of 4333281 via cif-deposit CGI script.	4333281.cif