Crystallography Open Database

Information card for entry 4333974

Preview

Coordinates	4333974.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H25 F6 N3 O6 P Re S
Calculated formula	C24 H23 F6 N3 O6 P Re S
SMILES	[Re]12([n]3ccccc3C[N]1(S(=O)(=O)c1c(cc(cc1C)C)C)Cc1[n]2cccc1)(C#[O])(C#[O])C#[O].[P](F)(F)(F)(F)(F)[F-].O
Title of publication	Formation of a Metal-to-Nitrogen Bond of Normal Length by a Neutral Sufonamide Group within a Tridentate Ligand. A New Approach to Radiopharmaceutical Bioconjugation
Authors of publication	Theshini Perera; Pramuditha Abhayawardhana; Patricia A. Marzilli; Frank R. Fronczek; Luigi G. Marzilli
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	2412 - 2421
a	14.353 ± 0.002 Å
b	15.01 ± 0.002 Å
c	16.028 ± 0.003 Å
α	110.298 ± 0.008°
β	115.806 ± 0.007°
γ	96.429 ± 0.009°
Cell volume	2770.6 ± 0.8 Å³
Cell temperature	90 ± 0.5 K
Ambient diffraction temperature	90 ± 0.5 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1008
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for significantly intense reflections	0.0905
Weighted residual factors for all reflections included in the refinement	0.1048
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
179442 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/39.	4333974.cif
99783	2014-02-03	cif/ Adding structures of 4333974 via cif-deposit CGI script.	4333974.cif