Crystallography Open Database

Information card for entry 1549197

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Structure parameters

Formula	C57 H74 N2 O8 Zn
Calculated formula	C57 H74 N2 O8 Zn
SMILES	c12Cc3cccc(Cc4cccc5Cc6cccc(Cc(ccc1)c2OCC[N]1=Cc2cc(cc(c2O[Zn]1([NH2]CCOc45)OC(=O)C)C(C)(C)C)C(C)(C)C)c6OCCC)c3OCCC.C(C)O
Title of publication	Photoluminescence properties of tetrahedral zinc(ii) complexes supported by calix[4]arene-based salicylaldiminato ligands.
Authors of publication	Ullmann, Steve; Schnorr, René; Laube, Christian; Abel, Bernd; Kersting, Berthold
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2018
Journal volume	47
Journal issue	16
Pages of publication	5801 - 5811
a	13.9091 ± 0.0005 Å
b	26.4208 ± 0.0008 Å
c	28.6342 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	10522.8 ± 0.6 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0648
Residual factor for significantly intense reflections	0.0437
Weighted residual factors for significantly intense reflections	0.1075
Weighted residual factors for all reflections included in the refinement	0.1146
Goodness-of-fit parameter for all reflections included in the refinement	0.978
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1549197.cif
229624	2019-11-17	cif/ Updating files of 1549196, 1549197 Original log message: Adding full bibliography for 1549196--1549197.cif.	1549197.cif
207230	2018-04-05	cif/ Adding structures of 1549196, 1549197 via cif-deposit CGI script.	1549197.cif