Crystallography Open Database

Information card for entry 4347718

Preview

Coordinates	4347718.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H12 F3 N2 O8 Re S2
Calculated formula	C16 H12 F3 N2 O8 Re S2
SMILES	[Re]1([OH2])([n]2c(sc3c2cccc3)c2[n]1cccc2)(C#[O])(C#[O])C#[O].S(=O)(=O)([O-])C(F)(F)F.O
Title of publication	A Theranostic Two-Tone Luminescent PhotoCORM Derived from Re(I) and (2-Pyridyl)-benzothiazole: Trackable CO Delivery to Malignant Cells.
Authors of publication	Carrington, Samantha J.; Chakraborty, Indranil; Bernard, Jenna M. L.; Mascharak, Pradip K.
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	16
Pages of publication	7852 - 7858
a	8.176 ± 0.003 Å
b	8.951 ± 0.007 Å
c	14.978 ± 0.014 Å
α	101.86 ± 0.14°
β	100.19 ± 0.05°
γ	90.38 ± 0.03°
Cell volume	1054.8 ± 1.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0326
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.0947
Weighted residual factors for all reflections included in the refinement	0.0967
Goodness-of-fit parameter for all reflections included in the refinement	0.864
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
232464 (current)	2019-11-23	cif/ Adding structures of 4347718 via cif-deposit CGI script.	4347718.cif