Crystallography Open Database

Information card for entry 4333226

Preview

Coordinates	4333226.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H19 N4 O5 Re S
Calculated formula	C14 H19 N4 O5 Re S
SMILES	[Re]123(SC[C@H](N3C(=O)CN2C(=O)[C@@H]([NH2]1)Cc1ccccc1)C(=O)N)=O.O
Title of publication	MO tripeptide diastereomers (M=99/99mTc, Re): models to identify the structure of 99mTc peptide targeted radiopharmaceuticals.
Authors of publication	Cantorias, Melchor V.; Howell, Robertha C.; Todaro, Louis; Cyr, John E.; Berndorff, Dietmar; Rogers, Robin D.; Francesconi, Lynn C.
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	18
Pages of publication	7326 - 7340
a	6.634 ± 0.0013 Å
b	14.722 ± 0.003 Å
c	18.159 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1773.5 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0542
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.1105
Weighted residual factors for all reflections included in the refinement	0.1134
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
179435 (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 4/33/32.	4333226.cif
116720	2014-06-13	cif/ Updating files of 4333225, 4333226, 4333227, 4333228, 4333229, 4333230, 4333231 Original log message: Adding full bibliography for 4333225--4333231.cif.	4333226.cif
98871	2014-01-30	cif/ Adding structures of 4333226 via cif-deposit CGI script.	4333226.cif