Crystallography Open Database

Information card for entry 4112510

Preview

Coordinates	4112510.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H51 B3 O12 S U
Calculated formula	C54 H51 B3 O12 S U
SMILES	[U]123456789([c]%10([c]1([c]2([c]3([c]4%10C)C)C)C)C)([O]1[B]2(Oc3c(cccc3)O2)[O]9c2c([O]8[B]3([O]7c4c([O]6[B]6([O]5c5c1cccc5)Oc1ccccc1O6)cccc4)Oc1ccccc1O3)cccc2)[S](C)C.c1ccccc1
Title of publication	Formation of Inclusion Organoactinide Complexes with Boron-Containing Macrocycles
Authors of publication	Eyal Barnea; Tamer Andrea; Moshe Kapon; Moris S. Eisen
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	5066 - 5067
a	17.383 ± 0.0003 Å
b	16.774 ± 0.0004 Å
c	18.284 ± 0.0004 Å
α	90°
β	107.866 ± 0.0007°
γ	90°
Cell volume	5074.2 ± 0.19 Å³
Cell temperature	230 ± 0.2 K
Ambient diffraction temperature	230 ± 0.2 K
Number of distinct elements	6
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	0.0925
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.084
Weighted residual factors for all reflections included in the refinement	0.1077
Goodness-of-fit parameter for all reflections included in the refinement	0.896
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
178896 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/25.	4112510.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112510.cif
64902	2012-08-30	cif/ Adding structures of 4112510 via cif-deposit CGI script.	4112510.cif