Crystallography Open Database

Information card for entry 4340155

Preview

Coordinates	4340155.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H19 Br N5 O3 Re
Calculated formula	C21 H19 Br N5 O3 Re
SMILES	[Re]12([n]3c(n(C)c4c3cccc4)C[NH]1Cc1n(c3c([n]21)cccc3)C)(C#[O])(C#[O])C#[O].[Br-]
Title of publication	Developing the {M(CO)3}+ core for fluorescence applications: Rhenium tricarbonyl core complexes with benzimidazole, quinoline, and tryptophan derivatives.
Authors of publication	Wei, Lihui; Babich, John W.; Ouellette, Wayne; Zubieta, Jon
Journal of publication	Inorganic chemistry
Year of publication	2006
Journal volume	45
Journal issue	7
Pages of publication	3057 - 3066
a	13.1851 ± 0.0005 Å
b	16.1292 ± 0.0007 Å
c	10.2689 ± 0.0004 Å
α	90°
β	99.353 ± 0.001°
γ	90°
Cell volume	2154.8 ± 0.15 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 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	0.0247
Residual factor for significantly intense reflections	0.0192
Weighted residual factors for significantly intense reflections	0.0451
Weighted residual factors for all reflections included in the refinement	0.0463
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
179504 (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 4/34/01.	4340155.cif
118653	2014-06-30	cif/ Adding structures of 4340155 via cif-deposit CGI script.	4340155.cif