Crystallography Open Database

Information card for entry 4072366

Preview

Coordinates	4072366.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H41 Br2 Lu N4 O3
Calculated formula	C44 H41 Br2 Lu N4 O3
SMILES	[Lu]12([O]3CCCC3)(Br)(Br)=C3N(Cc4cccc(CN5C=CN(C=15)c1c(cc(cc1C)C)C)c24)C=CN3c1c(cc(cc1C)C)C.O1CCCC1.O1CCCC1
Title of publication	Tridentate CCC-Pincer Bis(carbene)-Ligated Rare-Earth Metal Dibromides. Synthesis and Characterization
Authors of publication	Lv, Kui; Cui, Dongmei
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	21
Pages of publication	5438
a	12.5889 ± 0.0008 Å
b	13.6491 ± 0.0008 Å
c	15.9722 ± 0.001 Å
α	95.998 ± 0.001°
β	108.746 ± 0.001°
γ	108.725 ± 0.001°
Cell volume	2394.4 ± 0.3 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0663
Residual factor for significantly intense reflections	0.0534
Weighted residual factors for significantly intense reflections	0.166
Weighted residual factors for all reflections included in the refinement	0.1756
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
178612 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/23.	4072366.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4072366.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4072366.cif
44378	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4072365, 4072366, 4072367 via cif-deposit CGI script.	4072366.cif