Crystallography Open Database

Information card for entry 7027204

Preview

Coordinates	7027204.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H56 N8 O4
Calculated formula	C44 H56 N8 O4
SMILES	C1CN(CC(=O)NCc2ccccc2)CCN(CCN(CCN1CC(=O)NCc1ccccc1)CC(=O)NCc1ccccc1)CC(=O)NCc1ccccc1
Title of publication	Structural and photophysical behaviour of lanthanide complexes with a tetraazacyclododecane featuring carbamoyl pendant arms †
Authors of publication	Zucchi, Gaël; Scopelliti, Rosario; Pittet, Pierre-André; Bünzli, Jean-Claude G.; Rogers, Robin D.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	6
Pages of publication	931
a	13.036 ± 0.0011 Å
b	16.1964 ± 0.0014 Å
c	9.749 ± 0.0009 Å
α	90°
β	97.117 ± 0.003°
γ	90°
Cell volume	2042.5 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.1815
Residual factor for significantly intense reflections	0.0733
Weighted residual factors for all reflections	0.1732
Weighted residual factors for significantly intense reflections	0.1174
Goodness-of-fit parameter for all reflections	1.027
Goodness-of-fit parameter for significantly intense reflections	1.183
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
179978 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/72.	7027204.cif
95149	2014-01-28	cif/ Adding structures of 7027204 via cif-deposit CGI script.	7027204.cif