Crystallography Open Database

Information card for entry 4113109

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Structure parameters

Formula	C44 H40 O4
Calculated formula	C44 H40 O4
SMILES	c12Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc(c2O)cc(c1)OC)c5c1ccccc1)C)c4O)OC)c3c1ccccc1)C
Title of publication	A New Convergent Strategy for the Synthesis of Calixarenes via a Triple Annulation of Fischer Carbene Complexes
Authors of publication	Vijay Gopalsamuthiram; William D. Wulff
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	13936 - 13937
a	15.699 ± 0.002 Å
b	15.699 ± 0.002 Å
c	16.214 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3996.1 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.4427
Residual factor for significantly intense reflections	0.1882
Weighted residual factors for significantly intense reflections	0.3515
Weighted residual factors for all reflections included in the refinement	0.4135
Goodness-of-fit parameter for all reflections included in the refinement	1.491
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4113109.cif
178902	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/31.	4113109.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113109.cif
65530	2012-09-05	cif/ Adding structures of 4113109 via cif-deposit CGI script.	4113109.cif