Crystallography Open Database

Information card for entry 7026360

Preview

Coordinates	7026360.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H17 Br N5 O3 Re S2
Calculated formula	C24 H17 Br N5 O3 Re S2
SMILES	[Re]1(Br)([n]2c(c3nn(c(c4sccc4)c3)C)cccc2c2[n]1n(c(c2)c1sccc1)C)(C#[O])(C#[O])C#[O]
Title of publication	Synthesis, characterization, and photophysical properties of a thiophene-functionalized bis(pyrazolyl) pyridine (BPP) tricarbonyl rhenium(I) complex.
Authors of publication	Lytwak, Lauren A.; Stanley, Julie M.; Mejía, Michelle L; Holliday, Bradley J.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	33
Pages of publication	7692 - 7699
a	14.664 ± 0.002 Å
b	9.897 ± 0.001 Å
c	17.33 ± 0.002 Å
α	90°
β	102.493 ± 0.002°
γ	90°
Cell volume	2455.5 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0654
Residual factor for significantly intense reflections	0.0603
Weighted residual factors for significantly intense reflections	0.184
Weighted residual factors for all reflections included in the refinement	0.1896
Goodness-of-fit parameter for all reflections included in the refinement	1.843
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
179969 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/63.	7026360.cif
93474	2014-01-13	cif/ Adding structures of 7026360, 7026361 via cif-deposit CGI script.	7026360.cif