Crystallography Open Database

Information card for entry 4072365

Preview

Coordinates	4072365.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H41 Br2 N4 O3 Sc
Calculated formula	C44 H41 Br2 N4 O3 Sc
SMILES	[Sc]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	12.4102 ± 0.0011 Å
b	13.6661 ± 0.0013 Å
c	15.9836 ± 0.0015 Å
α	95.656 ± 0.002°
β	108.915 ± 0.002°
γ	109.094 ± 0.002°
Cell volume	2359 ± 0.4 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	0.1664
Residual factor for significantly intense reflections	0.0916
Weighted residual factors for significantly intense reflections	0.2765
Weighted residual factors for all reflections included in the refinement	0.3227
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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.	4072365.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4072365.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4072365.cif
44378	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4072365, 4072366, 4072367 via cif-deposit CGI script.	4072365.cif