Crystallography Open Database

Information card for entry 4112509

Preview

Coordinates	4112509.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H69 B3 O12 S Th
Calculated formula	C72 H57 B3 O12 S 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	14.517 ± 0.0002 Å
b	14.562 ± 0.0002 Å
c	16.604 ± 0.0003 Å
α	68.92 ± 0.0007°
β	82.401 ± 0.0007°
γ	87.837 ± 0.0009°
Cell volume	3246.19 ± 0.09 Å³
Cell temperature	230 ± 0.2 K
Ambient diffraction temperature	230 ± 0.2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0568
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for significantly intense reflections	0.0646
Weighted residual factors for all reflections included in the refinement	0.075
Goodness-of-fit parameter for all reflections included in the refinement	0.904
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.	4112509.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112509.cif
64901	2012-08-30	cif/ Adding structures of 4112509 via cif-deposit CGI script.	4112509.cif