Crystallography Open Database

Information card for entry 1544659

Preview

Coordinates	1544659.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H12 I N6 O3 Re
Calculated formula	C22 H12 I N6 O3 Re
SMILES	[Re]1(C#[O])(C#[O])(C#[O])([n]2c3c(ccc2)ccc2c3[n]1ccc2)n1nc(nn1)c1ccc(I)cc1
Title of publication	Intracellular distribution and stability of a luminescent rhenium(i) tricarbonyl tetrazolato complex using epifluorescence microscopy in conjunction with X-ray fluorescence imaging.
Authors of publication	Wedding, J. L.; Harris, H. H.; Bader, C. A.; Plush, S. E.; Mak, R.; Massi, M.; Brooks, D. A.; Lai, B.; Vogt, S.; Werrett, M. V.; Simpson, P. V.; Skelton, B. W.; Stagni, S.
Journal of publication	Metallomics : integrated biometal science
Year of publication	2017
Journal volume	9
Journal issue	4
Pages of publication	382 - 390
a	7.0191 ± 0.0003 Å
b	18.0476 ± 0.0008 Å
c	16.9652 ± 0.0006 Å
α	90°
β	99.85 ± 0.003°
γ	90°
Cell volume	2117.44 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0448
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.0787
Weighted residual factors for all reflections included in the refinement	0.0815
Goodness-of-fit parameter for all reflections included in the refinement	1.129
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
196474 (current)	2017-05-06	cif/ Updating files of 1544659 Original log message: Adding full bibliography for 1544659.cif.	1544659.cif
188658	2016-11-24	cif/ Adding structures of 1544659 via cif-deposit CGI script.	1544659.cif