Crystallography Open Database

Information card for entry 7021993

7021992 << 7021993 >> 7021994

Preview

Coordinates	7021993.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H13 N3 O3
Calculated formula	C16 H13 N3 O3
SMILES	c1(=O)ccccn1C(n1c(=O)cccc1)n1c(=O)cccc1
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	15.486 ± 0.003 Å
b	15.486 ± 0.003 Å
c	5.0769 ± 0.0011 Å
α	90°
β	90°
γ	120°
Cell volume	1054.4 ± 0.4 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	125 ± 2 K
Number of distinct elements	4
Space group number	146
Hermann-Mauguin space group symbol	R 3 :H
Hall space group symbol	R 3
Residual factor for all reflections	0.0451
Residual factor for significantly intense reflections	0.0404
Weighted residual factors for significantly intense reflections	0.1037
Weighted residual factors for all reflections included in the refinement	0.1063
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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.	7021993.cif
88918	2013-10-09	cif/ Adding structures of 7021988, 7021989, 7021990, 7021991, 7021992, 7021993, 7021994 via cif-deposit CGI script.	7021993.cif