Crystallography Open Database

Information card for entry 4110949

Preview

Coordinates	4110949.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H56 B La
Calculated formula	C50 H56 B La
SMILES	[La]123456789%10([c]%11([c]4([c]3([c]2([c]1%11C)C)C)C)C)([c]1([c]8([c]7([c]6([c]51C)C)C)C)C)[cH]1c([B](c2[cH]%10cccc2)(c2ccccc2)c2ccccc2)ccc[cH]91.c1ccccc1
Title of publication	Solid-State 139La and 15N NMR Spectroscopy of Lanthanum-Containing Metallocenes
Authors of publication	Hiyam Hamaed; Andy Y. H. Lo; David S. Lee; William J. Evans; Robert W. Schurko
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	12638 - 12639
a	13.0789 ± 0.0013 Å
b	14.9759 ± 0.0015 Å
c	20.744 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	4063.1 ± 0.7 Å³
Cell temperature	163 ± 2 K
Ambient diffraction temperature	163 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0249
Residual factor for significantly intense reflections	0.0203
Weighted residual factors for significantly intense reflections	0.0481
Weighted residual factors for all reflections included in the refinement	0.0519
Goodness-of-fit parameter for all reflections included in the refinement	1.095
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4110949.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4110949.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110949.cif
59990	2012-06-14	cif/ Adding structures of 4110949 via cif-deposit CGI script.	4110949.cif