Crystallography Open Database

Information card for entry 4339553

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Structure parameters

Formula	C41 H57 Mn N4 O11 P
Calculated formula	C41 H57 Mn N4 O11 P
SMILES	[Mn]123456OC(=O)C[N]74CC[N]3(CC[N]6(CC[N]5(CC7)CC(=O)O1)CC(=O)O2)Cc1ccc(cc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O.O.O.O.OC
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	12.8899 ± 0.0009 Å
b	19.1761 ± 0.001 Å
c	17.196 ± 0.0013 Å
α	90°
β	103.841 ± 0.004°
γ	90°
Cell volume	4127.1 ± 0.5 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.098
Residual factor for significantly intense reflections	0.069
Weighted residual factors for significantly intense reflections	0.161
Weighted residual factors for all reflections included in the refinement	0.179
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4339553.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4339553.cif
117384	2014-06-14	cif/ Adding structures of 4339553 via cif-deposit CGI script.	4339553.cif