Crystallography Open Database

Information card for entry 4334179

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Coordinates	4334179.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C129 H151 N13 O29 P6 Pr2
Calculated formula	C129 H151 N13 O29 P6 Pr2
SMILES	c12cccc3C[C@@H]4C(=[O][Pr]56([O]=n13)([O]=P4(c1ccccc1)c1ccccc1)([O]=C(N(CC)CC)[C@@H](P(=[O]5)(c1ccccc1)c1ccccc1)C2)([O]=P([C@H](Cc1n(=O)c(ccc1)C[C@@H](P(=[O][Pr]12345([O]=n7c(cccc7C[C@H](C(=[O]1)N(CC)CC)P(=[O]2)(c1ccccc1)c1ccccc1)C[C@H](P(=[O]4)(c1ccccc1)c1ccccc1)C(N(CC)CC)=[O]3)([O]=N(=O)O5)[OH2])(c1ccccc1)c1ccccc1)C(=O)N(CC)CC)C(=O)N(CC)CC)(c1ccccc1)c1ccccc1)([O]=N(=O)O6)[OH2])N(CC)CC.N(=O)(=O)[O-].N(=O)(=O)[O-].c12cccc3C[C@H]4C(=[O][Pr]56([O]=n13)([O]=P4(c1ccccc1)c1ccccc1)([O]=C(N(CC)CC)[C@H](P(=[O]5)(c1ccccc1)c1ccccc1)C2)([O]=P([C@@H](Cc1n(=O)c(ccc1)C[C@H](P(=[O][Pr]12345([O]=n7c(cccc7C[C@@H](C(=[O]1)N(CC)CC)P(=[O]2)(c1ccccc1)c1ccccc1)C[C@@H](P(=[O]4)(c1ccccc1)c1ccccc1)C(N(CC)CC)=[O]3)([O]=N(=O)O5)[OH2])(c1ccccc1)c1ccccc1)C(=O)N(CC)CC)C(=O)N(CC)CC)(c1ccccc1)c1ccccc1)([O]=N(=O)O6)[OH2])N(CC)CC.N(=O)(=O)[O-].N(=O)(=O)[O-]
Title of publication	Synthesis, Lanthanide Coordination Chemistry, and Liquid-Liquid Extraction Performance of CMPO-Decorated Pyridine and Pyridine N-Oxide Platforms
Authors of publication	Daniel Rosario-Amorin; Sabrina Ouizem; Diane A. Dickie; Yufeng Wen; Robert T. Paine; Jian Gao; John K. Grey; Ana de Bettencourt-Dias; Benjamin P. Hay; Laetitia H. Delmau
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	3063 - 3083
a	31.687 ± 0.004 Å
b	26.926 ± 0.003 Å
c	17.3104 ± 0.0019 Å
α	90°
β	105.915 ± 0.002°
γ	90°
Cell volume	14203 ± 3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.105
Residual factor for significantly intense reflections	0.0656
Weighted residual factors for significantly intense reflections	0.1765
Weighted residual factors for all reflections included in the refinement	0.1965
Goodness-of-fit parameter for all reflections included in the refinement	0.966
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
179444 (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 4/33/41.	4334179.cif
99993	2014-02-04	cif/ Adding structures of 4334179 via cif-deposit CGI script.	4334179.cif