Crystallography Open Database

Information card for entry 7021991

7021990 << 7021991 >> 7021992

Preview

Coordinates	7021991.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H57 Cl8 N3 O4 Zn
Calculated formula	C42 H57 Cl8 N3 O4 Zn
SMILES	[Zn]123([O]=c4n(C3(n3c(=[O]1)cc(C(C)(C)C)cc3)n1c(=[O]2)cc(C(C)(C)C)cc1)ccc(c4)C(C)(C)C)Oc1ccc(C(C)(C)C)cc1.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
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	14.5805 ± 0.0016 Å
b	14.0968 ± 0.0015 Å
c	24.168 ± 0.003 Å
α	90°
β	93.703 ± 0.002°
γ	90°
Cell volume	4957.1 ± 1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1269
Residual factor for significantly intense reflections	0.069
Weighted residual factors for significantly intense reflections	0.1524
Weighted residual factors for all reflections included in the refinement	0.1723
Goodness-of-fit parameter for all reflections included in the refinement	1.133
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.	7021991.cif
88918	2013-10-09	cif/ Adding structures of 7021988, 7021989, 7021990, 7021991, 7021992, 7021993, 7021994 via cif-deposit CGI script.	7021991.cif