Crystallography Open Database

Information card for entry 4333975

Preview

Coordinates	4333975.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H19 F6 N3 O5 P Re S
Calculated formula	C22 H19 F6 N3 O5 P Re S
SMILES	[Re]12([n]3ccccc3C[N]1(S(=O)(=O)c1ccc(cc1)C)Cc1[n]2cccc1)(C#[O])(C#[O])C#[O].[P](F)(F)(F)(F)(F)[F-]
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	15.102 ± 0.002 Å
b	10.4922 ± 0.0015 Å
c	34.186 ± 0.004 Å
α	90°
β	100.598 ± 0.004°
γ	90°
Cell volume	5324.5 ± 1.2 Å³
Cell temperature	200 ± 0.5 K
Ambient diffraction temperature	200 ± 0.5 K
Number of distinct elements	8
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	0.035
Residual factor for significantly intense reflections	0.029
Weighted residual factors for significantly intense reflections	0.084
Weighted residual factors for all reflections included in the refinement	0.087
Goodness-of-fit parameter for all reflections included in the refinement	1.357
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.	4333975.cif
99784	2014-02-03	cif/ Adding structures of 4333975 via cif-deposit CGI script.	4333975.cif