Crystallography Open Database

Information card for entry 7113404

Preview

Coordinates	7113404.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H47 Gd N8 O9
Calculated formula	C45 H44 Gd N8 O9
SMILES	c12c3[n]4c5ccccc5c(c3CCc2c(c2c3[n]1[Gd]1564([n]4c7ccccc7c(c(c34)CC2)C)([O]=N(=O)O1)(ON(=O)=[O]5)ON(=O)=[O]6)c1ccc(N(CCCC)CCCC)cc1)C.C(C)#N
Title of publication	First lanthanide dipolar complexes for second-order nonlinear optics.
Authors of publication	Sénéchal, Katell; Toupet, Loïc; Ledoux, Isabelle; Zyss, Joseph; Le Bozec, Hubert; Maury, Olivier
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2004
Journal issue	19
Pages of publication	2180 - 2181
a	48.415 ± 0.001 Å
b	48.415 ± 0.001 Å
c	10.6278 ± 0.0002 Å
α	90°
β	90°
γ	120°
Cell volume	21574.2 ± 0.7 Å³
Cell temperature	120 ± 1 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.183
Residual factor for significantly intense reflections	0.0944
Weighted residual factors for significantly intense reflections	0.2424
Weighted residual factors for all reflections included in the refinement	0.3029
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
206958 (current)	2018-03-15	Fixing many Z values and formulae detected when treating files that initially displayed Z' < 1	7113404.cif
180248	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/34.	7113404.cif
114630	2014-05-28	cif/ Adding structures of 7113404 via cif-deposit CGI script.	7113404.cif