Crystallography Open Database

Information card for entry 7202853

7202852 << 7202853 >> 7202854

Preview

Coordinates	7202853.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C132 H216 K4 O48 U2
Calculated formula	C132 H216 K4 O48 U2
SMILES	[U]1234([O]([K]5([O]=4[K]4([O]6[U]78(Oc9c%10Cc%11c6c(cc(c%11)C(C)(C)C)COCc6c(O8)c(Cc8c(O7)c(COCc9cc(c%10)C(C)(C)C)cc(c8)C(C)(C)C)cc(c6)C(C)(C)C)(=[O]54)=O)([OH2])([OH2])[OH2])([OH2])([OH2])[OH2])c4c5cc(cc4Cc4c(O1)c(cc(c4)C(C)(C)C)COCc1c(O2)c(cc(c1)C(C)(C)C)Cc1c(O3)c(cc(c1)C(C)(C)C)COC5)C(C)(C)C)=O.[K]123456[O]7CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CCOCCOCC[O]6CCOCC7.O.O.O.[K]123456[O]7CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CCOCCOCC[O]6CCOCC7.O.O.O
Title of publication	Versatility of {M(30-crown-10)} (M = K+, Ba2+) as a guest in UO22+ complexes of [3.1.3.1]- and [3.3.3]homooxacalixarenes
Authors of publication	Bernardo Masci; Pierre Thuéry
Journal of publication	CrystEngComm
Year of publication	2007
Journal volume	9
Journal issue	7
Pages of publication	582
a	12.0923 ± 0.0007 Å
b	24.6602 ± 0.0009 Å
c	25.5672 ± 0.0016 Å
α	90°
β	103.061 ± 0.003°
γ	90°
Cell volume	7426.9 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0785
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.1124
Weighted residual factors for all reflections included in the refinement	0.1208
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
301863 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure.	7202853.cif
180359	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/28.	7202853.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7202853.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7202853.cif
1188	2010-06-06	cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories.	7202853.cif