Crystallography Open Database

Information card for entry 4334247

Preview

Coordinates	4334247.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Th benzyl
Formula	C50 H58 K2 O2 Th
Calculated formula	C50 H58 K2 O2 Th
Title of publication	In Pursuit of Homoleptic Actinide Alkyl Complexes
Authors of publication	Lani A. Seaman; Justin R. Walensky; Guang Wu; Trevor W. Hayton
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	3556 - 3564
a	9.341 ± 0.003 Å
b	29.955 ± 0.007 Å
c	16.497 ± 0.004 Å
α	90°
β	93.604 ± 0.01°
γ	90°
Cell volume	4607 ± 2 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	5
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.0775
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.1075
Weighted residual factors for all reflections included in the refinement	0.1163
Goodness-of-fit parameter for all reflections included in the refinement	0.992
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
189305 (current)	2016-12-21	cif/4/33/ (antanas@echidna.ibt.lt) Marking atoms 'C94A', 'C96A', 'C97A' as belonging to the disorder group 1 and atoms 'C94B', 'C95B', 'C97B' as belonging to the disorder group 2 after consulting the original publication.	4334247.cif
189304	2016-12-21	cif/4/33/ (antanas@echidna.ibt.lt) Marking attached hydrogen atoms in entries 4334246, 4334247.	4334247.cif
179445	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/42.	4334247.cif
100064	2014-02-04	cif/ Adding structures of 4334247 via cif-deposit CGI script.	4334247.cif