Crystallography Open Database

Information card for entry 4329655

Preview

Coordinates	4329655.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H42 O13 Zn4
Calculated formula	C48 H42 O13 Zn4
SMILES	C1(=[O][Zn]23[O]45[Zn]6(O1)[O]=C(c1ccc(cc1)C)O[Zn]4([O]=C(O3)c1ccc(cc1)C)[O]=C(O[Zn]5([O]=C(c1ccc(cc1)C)O6)OC(=[O]2)c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C
Title of publication	Oxozinc Carboxylate Complexes: A New Synthetic Approach and the Carboxylate Ligand Effect on the Noncovalent-Interactions-Driven Self-Assembly
Authors of publication	Wojciech Bury; Iwona Justyniak; Daniel Prochowicz; Anna Rola-Noworyta; Janusz Lewiński
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	7410 - 7414
a	23.034 ± 0.005 Å
b	23.034 ± 0.005 Å
c	23.034 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	12221 ± 5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	197
Hermann-Mauguin space group symbol	I 2 3
Hall space group symbol	I 2 2 3
Residual factor for all reflections	0.0677
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.1116
Weighted residual factors for all reflections included in the refinement	0.1189
Goodness-of-fit parameter for all reflections included in the refinement	1.102
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
179399 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/96.	4329655.cif
78712	2013-04-02	cif/ Adding structures of 4329655 via cif-deposit CGI script.	4329655.cif