Crystallography Open Database

Information card for entry 4342271

Preview

Coordinates	4342271.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H26 Ga N4 O9
Calculated formula	C24 H26 Ga N4 O9
SMILES	[Ga]12345OC(=O)c6[n]3c(ccc6)C[N]4([C@@H]3CCCC[C@H]3[N]5(Cc3nc(ccc3)C(=O)[O-])CC(=O)O2)CC(=O)O1.O
Title of publication	H2CHXdedpa and H4CHXoctapa-Chiral Acyclic Chelating Ligands for (67/68)Ga and (111)In Radiopharmaceuticals.
Authors of publication	Ramogida, Caterina F.; Cawthray, Jacqueline F.; Boros, Eszter; Ferreira, Cara L.; Patrick, Brian O.; Adam, Michael J.; Orvig, Chris
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	4
Pages of publication	2017 - 2031
a	8.244 ± 0.003 Å
b	12.08 ± 0.004 Å
c	23.431 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	2333.4 ± 1.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
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	0.0456
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.0962
Weighted residual factors for all reflections included in the refinement	0.0983
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation probe	x-ray
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
179525 (current)	2016-03-24	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/22.	4342271.cif
132825	2015-03-04	cif/ Updating files of 4342271, 4342272 Original log message: Adding full bibliography for 4342271--4342272.cif.	4342271.cif
130492	2015-02-04	cif/ Adding structures of 4342271 via cif-deposit CGI script.	4342271.cif