Crystallography Open Database

Information card for entry 7036934

Preview

Coordinates	7036934.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H38 N12 S4
Calculated formula	C36 H38 N12 S4
SMILES	S=C(NCC)N/N=C1\C(=N\N=C(/SS/C(NCC)=N\N=C2\C(=N/NC(=S)NCC)c3cccc4cccc2c34)NCC)c2cccc3cccc1c23
Title of publication	Microwave gallium-68 radiochemistry for kinetically stable bis(thiosemicarbazone) complexes: structural investigations and cellular uptake under hypoxia.
Authors of publication	Alam, Israt S.; Arrowsmith, Rory L.; Cortezon-Tamarit, Fernando; Twyman, Frazer; Kociok-Köhn, Gabriele; Botchway, Stanley W.; Dilworth, Jonathan R.; Carroll, Laurence; Aboagye, Eric O.; Pascu, Sofia I.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	45
Journal issue	1
Pages of publication	144 - 155
a	8.535 ± 0.002 Å
b	19.12 ± 0.005 Å
c	22.172 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	3618.2 ± 1.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1037
Residual factor for significantly intense reflections	0.0993
Weighted residual factors for significantly intense reflections	0.2565
Weighted residual factors for all reflections included in the refinement	0.2666
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	0.6889 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176112 (current)	2016-02-05	cif/ Updating files of 7036934, 7036935, 7036936 Original log message: Adding full bibliography for 7036934--7036936.cif.	7036934.cif
169785	2015-10-28	cif/ Adding structures of 7036934, 7036935, 7036936 via cif-deposit CGI script.	7036934.cif