Crystallography Open Database

Information card for entry 4339554

Preview

Coordinates	4339554.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H64 Ga N5 O16 P
Calculated formula	C43 H51 Ga N5 O16 P
SMILES	[Ga]12OC(=O)C[N]32CCN(CCN(CCN(CC3)CC(=O)[O-])CC(=O)O1)Cc1ccc(cc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O.O.O.O.O.O.O=N(=O)[O-].O=C(C)C
Title of publication	Synthesis and structural characterization of complexes of a DO3A-conjugated triphenylphosphonium cation with diagnostically important metal ions.
Authors of publication	Yang, Chang-Tong; Li, Yongxin; Liu, Shuang
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	21
Pages of publication	8988 - 8997
a	28.9585 ± 0.0009 Å
b	8.1509 ± 0.0001 Å
c	19.6548 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	4639.3 ± 0.2 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.061
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.094
Weighted residual factors for all reflections included in the refinement	0.1
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MO-Kα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4339554.cif
117385	2014-06-14	cif/ Adding structures of 4339554 via cif-deposit CGI script.	4339554.cif