Crystallography Open Database

Information card for entry 4085466

Preview

Coordinates	4085466.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H19 N7 O3
Calculated formula	C20 H19 N7 O3
SMILES	OCc1cc2OCc3nnn(c3)Cc3nc(ccc3)Cn3nnc(COc(c2)c1)c3
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	8.918 ± 0.003 Å
b	16.352 ± 0.004 Å
c	25.482 ± 0.007 Å
α	90°
β	96.008 ± 0.011°
γ	90°
Cell volume	3695.6 ± 1.8 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0873
Residual factor for significantly intense reflections	0.0725
Weighted residual factors for significantly intense reflections	0.1684
Weighted residual factors for all reflections included in the refinement	0.18
Goodness-of-fit parameter for all reflections included in the refinement	1.144
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.	4085466.cif
131297	2015-02-07	cif/ Adding structures of 4085466, 4085467, 4085468 via cif-deposit CGI script.	4085466.cif