Crystallography Open Database

Information card for entry 7016577

Preview

Coordinates	7016577.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H44 Er Li N4 O3
Calculated formula	C36 H44 Er Li N4 O3
SMILES	[Er]123456789%10([NH]=C%11[N]1=C(N([Li]([O]1CCCC1)([O]1CCCC1)[O]1CCCC1)c1c%11cccc1)c1c(N2)cccc1)([cH]1[cH]3[cH]6[cH]5[cH]41)[cH]1[cH]7[cH]%10[cH]9[cH]81
Title of publication	Rare-earth metal-mediated addition/cyclization of the 2-cyanobenzoamino anion.
Authors of publication	Zhang, Jie; Han, Yanan; Chen, Zhenxia; Zhou, Xigeng
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2011
Journal volume	40
Journal issue	36
Pages of publication	9098 - 9100
a	13.067 ± 0.004 Å
b	20.093 ± 0.006 Å
c	14.494 ± 0.005 Å
α	90°
β	115.783 ± 0.004°
γ	90°
Cell volume	3426.6 ± 1.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.1
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.038
Weighted residual factors for all reflections included in the refinement	0.0441
Goodness-of-fit parameter for all reflections included in the refinement	0.78
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
179869 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/65.	7016577.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7016577.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7016577.cif
27464	2011-10-03	../uploads/cif-deposit/cod/cif Adding structures of 7016576, 7016577 via cif-deposit CGI script.	7016577.cif