Crystallography Open Database

Information card for entry 2013053

2013052 << 2013053 >> 2013054

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Structure parameters

Chemical name	Dihydro[2.2.2]cryptand (2+) di-μ-hydroxo-bis[bis(nitrato-κ^2^O,O')dioxouranium(VI)] monohydrate
Formula	C18 H42 N6 O25 U2
Calculated formula	C18 H42 N6 O25 U2
SMILES	C1COCCOCC[NH+]2CCOCCOCC[NH+]1CCOCCOCC2.N1(=[O][U]23(=O)(O1)(=O)(ON(=[O]2)=O)[OH][U]12(=O)(=O)(ON(=[O]1)=O)(ON(=[O]2)=O)[OH]3)=O.O
Title of publication	Dihydro[2.2.2]cryptand di-μ-hydroxo-bis[bis(nitrato-κ^2^<i>O</i>,<i>O</i>')dioxouranium(VI)] monohydrate
Authors of publication	Thuéry, Pierre; Masci, Bernardo
Journal of publication	Acta Crystallographica Section C
Year of publication	2002
Journal volume	58
Journal issue	11
Pages of publication	m556 - m558
a	9.0595 ± 0.0005 Å
b	9.8517 ± 0.0005 Å
c	20.8019 ± 0.0012 Å
α	86.528 ± 0.003°
β	82.042 ± 0.003°
γ	74.826 ± 0.003°
Cell volume	1774.04 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.041
Residual factor for significantly intense reflections	0.028
Weighted residual factors for significantly intense reflections	0.063
Weighted residual factors for all reflections included in the refinement	0.068
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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