Crystallography Open Database

Information card for entry 4333227

Preview

Coordinates	4333227.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H17 N4 O4 Re S
Calculated formula	C14 H17 N4 O4 Re S
SMILES	[Re]123(SC[C@H](N3C(=O)CN2C(=O)[C@@H]([NH2]1)Cc1ccccc1)C(=O)N)=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	10.52 ± 0.002 Å
b	6.802 ± 0.0014 Å
c	11.335 ± 0.002 Å
α	90°
β	97.84 ± 0.03°
γ	90°
Cell volume	803.5 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0271
Residual factor for significantly intense reflections	0.0252
Weighted residual factors for significantly intense reflections	0.0564
Weighted residual factors for all reflections included in the refinement	0.0574
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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.	4333227.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.	4333227.cif
98872	2014-01-30	cif/ Adding structures of 4333227 via cif-deposit CGI script.	4333227.cif