Crystallography Open Database

Information card for entry 4112511

Preview

Coordinates	4112511.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H55 B3 O14 Th
Calculated formula	C54 H54.2 B3 O14 Th
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	9.77 ± 0.0002 Å
b	21.172 ± 0.0003 Å
c	24.294 ± 0.0004 Å
α	90°
β	97.149 ± 0.0007°
γ	90°
Cell volume	4986.16 ± 0.15 Å³
Cell temperature	230 ± 0.1 K
Ambient diffraction temperature	230 ± 0.2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0747
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0705
Weighted residual factors for all reflections included in the refinement	0.0744
Goodness-of-fit parameter for all reflections included in the refinement	0.859
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.	4112511.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112511.cif
64903	2012-08-30	cif/ Adding structures of 4112511 via cif-deposit CGI script.	4112511.cif