Crystallography Open Database

Information card for entry 4028974

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Structure parameters

Formula	C65 H80 O5
Calculated formula	C65 H80 O5
SMILES	c1(c2cc(cc1C(=C)c1c(c(cc(c1)C(C)(C)C)C(=C)c1c(c(cc(c1)C(C)(C)C)C(=C)c1c(c(cc(c1)C(C)(C)C)C(=C)c1c(c(cc(c1)C(C)(C)C)C2=C)OC)OC)OC)OC)C(C)(C)C)OC
Title of publication	Calixradialenes: calixarene derivatives with exocyclic double bonds.
Authors of publication	Poms, David; Itzhak, Norbert; Kuno, Lev; Biali, Silvio E.
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	2
Pages of publication	538 - 545
a	18.23 ± 0.001 Å
b	17.294 ± 0.001 Å
c	18.513 ± 0.001 Å
α	90°
β	99.26 ± 0.001°
γ	90°
Cell volume	5760.5 ± 0.6 Å³
Cell temperature	173 ± 1 K
Ambient diffraction temperature	173 ± 1 K
Number of distinct elements	3
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	0.1024
Residual factor for significantly intense reflections	0.0961
Weighted residual factors for significantly intense reflections	0.1914
Weighted residual factors for all reflections included in the refinement	0.1945
Goodness-of-fit parameter for all reflections included in the refinement	1.33
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.	4028974.cif
178468	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 4/02/89.	4028974.cif
104255	2014-03-10	cif/ Adding structures of 4028974 via cif-deposit CGI script.	4028974.cif