Crystallography Open Database

Information card for entry 4509785

Preview

Coordinates	4509785.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C120 H200 O76 U8
Calculated formula	C120 H168 O76 U8
SMILES	[C@@]12(C([C@H](CC1)C1=[O][U]345(=O)(=O)(O1)[O]=C([C@]1(C([C@H](CC1)C1=[O][U]678(=O)(=O)([O]=C([C@@H]9C([C@@](CC9)(C9=[O][U]%10%11%12(=O)(=O)(O9)OC(=[O]%10)[C@]9(C([C@H](CC9)C9=[O][U]%10%13(=O)(=O)(OC2=[O]%10)(OC(=[O]%13)[C@]2(C([C@H](CC2)C2=[O][U]%10%13%14(=O)(=O)(OC(=[O]%10)[C@]%10(C([C@H](CC%10)C%10=[O][U]%15%16(=O)(=O)(O%10)([O]=C([C@]%10(C([C@H](CC%10)C(=[O]4)O5)(C)C)C)O%15)[O]=C([C@@H]4C([C@@](CC4)(C4=[O][U]5%10(=O)(=O)([O]=C([C@@H]%15C([C@@](CC%15)(C%15=[O][U]%17%18(=O)(=O)(O%15)(OC(=[O]%17)[C@]%15(C([C@H](CC%15)C(=[O]%11)O%12)(C)C)C)[O]=C([C@@H]%11C([C@@](CC%11)(C(=[O]%14)O%13)C)(C)C)O%18)C)(C)C)O5)(O4)[O]=C([C@@H]4C([C@@](CC4)(C(=[O]7)O8)C)(C)C)O%10)C)(C)C)O%16)(C)C)C)O2)(C)C)C)O9)(C)C)C)C)(C)C)O6)O1)(C)C)C)O3)(C)C)C.O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	A Nanosized Uranyl Camphorate Cage and its Use as a Building Unit in a Metal−Organic Framework
Authors of publication	Thuéry, Pierre
Journal of publication	Crystal Growth & Design
Year of publication	2009
Journal volume	9
Journal issue	11
Pages of publication	4592
a	17.9223 ± 0.0006 Å
b	17.9223 ± 0.0006 Å
c	33.2705 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	10686.8 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	79
Hermann-Mauguin space group symbol	I 4
Hall space group symbol	I 4
Residual factor for all reflections	0.0855
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for significantly intense reflections	0.1374
Weighted residual factors for all reflections included in the refinement	0.1474
Goodness-of-fit parameter for all reflections included in the refinement	0.998
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
179633 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/97.	4509785.cif
97494	2014-01-29	cif/ Adding structures of 4509785, 4509786 via cif-deposit CGI script.	4509785.cif