Crystallography Open Database

Information card for entry 7003008

Preview

Coordinates	7003008.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H36 N5 O2 Yb
Calculated formula	C53 H34 N5 O2 Yb
SMILES	[Yb]1234([n]5c6=C(c7n1c(C(=c1[n]2c(C(=c2n3c(=C(c5cc6)c3ccccc3)cc2)c2ccccc2)cc1)c1ccccc1)cc7)c1ccccc1)([n]1cccc2cccc(O4)c12)[OH2]
Title of publication	Monoporphyrinate ytterbium(iii) complexes with new ancillary ligands: synthesis, structural analysis and photophysical investigation
Authors of publication	He, Hongshan; May, P. Stanley; Galipeau, David
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	24
Pages of publication	4766 - 4771
a	14.715 ± 0.003 Å
b	22.47 ± 0.005 Å
c	14.759 ± 0.003 Å
α	90°
β	119.31 ± 0.03°
γ	90°
Cell volume	4255 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.171
Residual factor for significantly intense reflections	0.0998
Weighted residual factors for significantly intense reflections	0.1877
Weighted residual factors for all reflections included in the refinement	0.2314
Goodness-of-fit parameter for all reflections included in the refinement	1.093
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
179734 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/30.	7003008.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7003008.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7003008.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	7003008.cif