Crystallography Open Database

Information card for entry 4333976

Preview

Coordinates	4333976.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H32 B0.93 Br0.07 F3.72 N4 O9 Re S
Calculated formula	C27 H24 B0.932 Br0.068 F3.752 N4 O9 Re S
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	33.684 ± 0.004 Å
b	8.1471 ± 0.001 Å
c	23.635 ± 0.003 Å
α	90°
β	97.278 ± 0.006°
γ	90°
Cell volume	6433.8 ± 1.4 Å³
Cell temperature	220 ± 0.5 K
Ambient diffraction temperature	220 ± 0.5 K
Number of distinct elements	9
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	0.056
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.082
Weighted residual factors for all reflections included in the refinement	0.088
Goodness-of-fit parameter for all reflections included in the refinement	1.157
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4333976.cif
99785	2014-02-03	cif/ Adding structures of 4333976 via cif-deposit CGI script.	4333976.cif