Crystallography Open Database

Information card for entry 4028568

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Structure parameters

Formula	C37 H49 Cl3 O9
Calculated formula	C37 H49 Cl3 O9
SMILES	C12(c3cc4C5(COCc6cc(COC1)cc(COCC1(c(c3)c4)OCC(CO1)(C)C)c6)OCC(CO5)(C)C)OCC(CO2)(C)C.C(Cl)(Cl)Cl
Title of publication	Cryptands with 1,3,5-Tris(1',3'-dioxan-2'-yl)-benzene Units: Synthesis and Structural Investigations
Authors of publication	Monica Cîrcu; Albert Soran; Niculina Daniela Hădade; Monica Rednic; Anamaria Terec; Ion Grosu
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	8722 - 8729
a	12.591 ± 0.0007 Å
b	12.591 ± 0.0007 Å
c	43.157 ± 0.005 Å
α	90°
β	90°
γ	120°
Cell volume	5925.2 ± 0.8 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	4
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.1043
Residual factor for significantly intense reflections	0.0871
Weighted residual factors for significantly intense reflections	0.165
Weighted residual factors for all reflections included in the refinement	0.1734
Goodness-of-fit parameter for all reflections included in the refinement	1.15
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4028568.cif
178464	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/85.	4028568.cif
94766	2014-01-27	cif/ Adding structures of 4028568 via cif-deposit CGI script.	4028568.cif