Crystallography Open Database

Information card for entry 4109898

Preview

Coordinates	4109898.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31.5 H30 N3 O3
Calculated formula	C31 H28 N3 O2.5
SMILES	N([C@H](c1c2c(ccc1)cccc2)C)C(=O)c1nc(ccc1)C(=O)N[C@@H](C)c1cccc2c1cccc2.O
Title of publication	Self-Assembly of Chiral Luminescent Lanthanide Coordination Bundles
Authors of publication	Joseph P. Leonard; Paul Jensen; Thomas McCabe; John E. O'Brien; Robert D. Peacock; Paul E. Kruger; Thorfinnur Gunnlaugsson
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	10986 - 10987
a	20.5755 ± 0.0008 Å
b	20.5755 ± 0.0008 Å
c	13.6392 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	5774.2 ± 0.5 Å³
Cell temperature	240 ± 2 K
Ambient diffraction temperature	240 ± 2 K
Number of distinct elements	4
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.0589
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.1104
Weighted residual factors for all reflections included in the refinement	0.1176
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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.	4109898.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109898.cif
58676	2012-05-29	cif/ Adding structures of 4109898 via cif-deposit CGI script.	4109898.cif