Crystallography Open Database

Information card for entry 4067632

Preview

Coordinates	4067632.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H64 N7 Y
Calculated formula	C44 H64 N7 Y
SMILES	[Y]1234(N(Cc5[n]1c(ccc5)CN2c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)N(C)C=C[N]3=Cc1[n]4ccn1C.C(CCC)C
Title of publication	Reactions of Aromatic N-Heterocycles with Yttrium and Lutetium Benzyl Complexes Supported by a Pyridine-Diamide Ligand
Authors of publication	Jie, Suyun; Diaconescu, Paula L.
Journal of publication	Organometallics
Year of publication	2010
Journal volume	29
Journal issue	5
Pages of publication	1222
a	15.316 ± 0.003 Å
b	16.488 ± 0.004 Å
c	18.773 ± 0.004 Å
α	68.659 ± 0.002°
β	78.608 ± 0.002°
γ	76.991 ± 0.002°
Cell volume	4267.3 ± 1.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1035
Residual factor for significantly intense reflections	0.0565
Weighted residual factors for significantly intense reflections	0.1278
Weighted residual factors for all reflections included in the refinement	0.145
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
178567 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/76.	4067632.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4067632.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4067632.cif
34253	2012-02-13	../uploads/cif-deposit/cod/cif Adding structures of 4067632, 4067633, 4067634 via cif-deposit CGI script.	4067632.cif