Crystallography Open Database

Information card for entry 1506003

Preview

Coordinates	1506003.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	hexa-p-tertbutyl-5,5'-bi-calix[4]arene
Formula	C82 H98 Cl4 O8
Calculated formula	C82 H98 Cl4 O8
SMILES	ClCCl.ClCCl.Oc1c2Cc3c(O)c(Cc4c(O)c(Cc5c(O)c(Cc1cc(c2)c1cc2c(O)c(Cc6c(O)c(Cc7c(O)c(Cc8c(O)c(C2)cc(c8)C(C)(C)C)cc(c7)C(C)(C)C)cc(c6)C(C)(C)C)c1)cc(c5)C(C)(C)C)cc(c4)C(C)(C)C)cc(c3)C(C)(C)C
Title of publication	Aryl-aryl linked bi-5,5'-p-tert-butylcalix[4]arene tweezer for fullerene complexation.
Authors of publication	Iglesias-Sánchez, José Carlos; Fragoso, Alex; de Mendoza, Javier; Prados, Pilar
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	12
Pages of publication	2571 - 2574
a	31.35 ± 0.002 Å
b	19.1542 ± 0.0015 Å
c	11.9956 ± 0.0009 Å
α	90°
β	97.422 ± 0.003°
γ	90°
Cell volume	7142.8 ± 0.9 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1685
Residual factor for significantly intense reflections	0.0795
Weighted residual factors for significantly intense reflections	0.2016
Weighted residual factors for all reflections included in the refinement	0.2518
Goodness-of-fit parameter for all reflections included in the refinement	0.949
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506003.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506003.cif
47919	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506003 via cif-deposit CGI script.	1506003.cif