Crystallography Open Database

Information card for entry 1519214

1519213 << 1519214 >> 1519215

Preview

Coordinates	1519214.cif

Structure parameters

Formula	C60 H69 La N6 O24
Calculated formula	C60 H69 La N6 O24
SMILES	[La]123([O]=N(=O)O1)([O]=N(=O)O2)([O]=N(=O)O3)(Oc1c(ccc(OC(=O)c2cc(OC)c(OC)cc2)c1)/C=[NH+]/CCCC)(Oc1c(ccc(OC(=O)c2cc(OC)c(OC)cc2)c1)/C=[NH+]/CCCC)Oc1c(ccc(OC(=O)c2cc(OC)c(OC)cc2)c1)/C=[NH+]/CCCC
Title of publication	C60H69LaN6O24
Authors of publication	Bruce, Duncan W.; Gelbrich, Thomas; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	1999
Pages of publication	810
a	11.5712 ± 0.0002 Å
b	17.2776 ± 0.0004 Å
c	17.8033 ± 0.0003 Å
α	68.439 ± 0.001°
β	84.588 ± 0.001°
γ	76.966 ± 0.001°
Cell volume	3224.69 ± 0.11 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0928
Residual factor for significantly intense reflections	0.0588
Weighted residual factors for significantly intense reflections	0.1347
Weighted residual factors for all reflections included in the refinement	0.1471
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1519214.cif
135532	2015-05-05	cif/ Adding structures of 1519214 via cif-deposit CGI script.	1519214.cif