Crystallography Open Database

Information card for entry 4064846

Preview

Coordinates	4064846.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H36 Ce N3
Calculated formula	C27 H36 Ce N3
SMILES	[Ce]123456789([C]%10(=[CH]1C=CC=C%10)C6[N]5(C)C)(C([N]3(C)C)[C]14=[CH]2C=CC=C1)[N](C7[C]19C=CC=C[CH]8=1)(C)C
Title of publication	Synthesis and Reactivity of Homoleptic α-MetalatedN,N-Dimethylbenzylamine Rare-Earth-Metal Complexes
Authors of publication	Behrle, Andrew C.; Schmidt, Joseph A. R.
Journal of publication	Organometallics
Year of publication	2011
Journal volume	30
Journal issue	15
Pages of publication	3915
a	14.3904 ± 0.0013 Å
b	11.6029 ± 0.001 Å
c	14.9991 ± 0.0013 Å
α	90°
β	93.817 ± 0.002°
γ	90°
Cell volume	2498.8 ± 0.4 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0422
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.0818
Weighted residual factors for all reflections included in the refinement	0.0852
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
178542 (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 4/06/48.	4064846.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4064846.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4064846.cif
33063	2012-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4064845, 4064846, 4064847, 4064848, 4064849, 4064850, 4064851, 4064852 via cif-deposit CGI script.	4064846.cif