Crystallography Open Database

Information card for entry 4085467

Preview

Coordinates	4085467.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H19 Br N7 O6 Re
Calculated formula	C23 H19 Br N7 O6 Re
SMILES	[Re]12([n]3nc4COc5cc(cc(OCc6cn(Cc7cccc([n]17)Cn3c4)[n]2n6)c5)CO)(C#[O])(C#[O])C#[O].[Br-]
Title of publication	[Re(CO)3]+Complexes ofexo-Functionalized Tridentate “Click” Macrocycles: Synthesis, Stability, Photophysical Properties, Bioconjugation, and Antibacterial Activity
Authors of publication	Noor, Asif; Huff, Gregory S.; Kumar, Sreedhar V.; Lewis, James E. M.; Paterson, Brett M.; Schieber, Christine; Donnelly, Paul S.; Brooks, Heather J. L.; Gordon, Keith C.; Moratti, Stephen C.; Crowley, James D.
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	24
Pages of publication	7031
a	9.5826 ± 0.0017 Å
b	11.031 ± 0.002 Å
c	13.594 ± 0.003 Å
α	66.484 ± 0.011°
β	76.119 ± 0.011°
γ	70.788 ± 0.011°
Cell volume	1234.4 ± 0.4 Å³
Cell temperature	89 ± 2 K
Ambient diffraction temperature	89 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0996
Residual factor for significantly intense reflections	0.0633
Weighted residual factors for significantly intense reflections	0.1573
Weighted residual factors for all reflections included in the refinement	0.1866
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
178743 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/54.	4085467.cif
131297	2015-02-07	cif/ Adding structures of 4085466, 4085467, 4085468 via cif-deposit CGI script.	4085467.cif