Crystallography Open Database

Information card for entry 7021994

7021993 << 7021994 >> 7021995

Preview

Coordinates	7021994.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H36 N3 O3 Tl
Calculated formula	C28 H36 N3 O3 Tl
SMILES	n1(C([Tl])(n2c(=O)cc(C(C)(C)C)cc2)n2c(=O)cc(C(C)(C)C)cc2)c(=O)cc(C(C)(C)C)cc1
Title of publication	Synthesis and structural characterization of tris(2-pyridonyl)methyl complexes of zinc and thallium: a new class of metallacarbatranes and a monovalent thallium alkyl compound.
Authors of publication	Al-Harbi, Ahmed; Rong, Yi; Parkin, Gerard
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	39
Pages of publication	14053 - 14057
a	15.492 ± 0.004 Å
b	15.492 ± 0.004 Å
c	19.782 ± 0.005 Å
α	90°
β	90°
γ	120°
Cell volume	4111.6 ± 1.8 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	5
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0508
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.0873
Weighted residual factors for all reflections included in the refinement	0.0927
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
179924 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/19.	7021994.cif
88918	2013-10-09	cif/ Adding structures of 7021988, 7021989, 7021990, 7021991, 7021992, 7021993, 7021994 via cif-deposit CGI script.	7021994.cif