Crystallography Open Database

Information card for entry 7053097

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Structure parameters

Formula	C48 H62 N2 O8
Calculated formula	C48 H62 N2 O8
SMILES	c12Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc(cc(c1)N(=O)=O)c2OCCC)c5OCCC)C(C)(C)C)c4OCCC)N(=O)=O)c3OCCC)C(C)(C)C
Title of publication	Anion receptors based on ureidocalix[4]arenes immobilised in the partial cone conformation
Authors of publication	Hudeček, Oldřich; Budka, Jan; Dvořáková, Hana; Cuřínová, Petra; Císařová, Ivana; Lhoták, Pavel
Journal of publication	New Journal of Chemistry
Year of publication	2013
Journal volume	37
Journal issue	1
Pages of publication	220
a	13.736 ± 0.0004 Å
b	17.136 ± 0.0005 Å
c	23.276 ± 0.0003 Å
α	90°
β	123.993 ± 0.0014°
γ	90°
Cell volume	4542.4 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.097
Residual factor for significantly intense reflections	0.0609
Weighted residual factors for significantly intense reflections	0.1683
Weighted residual factors for all reflections included in the refinement	0.1959
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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
301851 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure.	7053097.cif
180084	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/30.	7053097.cif
90093	2013-11-17	cif/ Adding structures of 7053097 via cif-deposit CGI script.	7053097.cif