Crystallography Open Database

Information card for entry 4001599

Preview

Coordinates	4001599.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	p-hexanoylcalixarene-EHMC
Formula	C61 H76 O9.5
Calculated formula	C61 H76 O9.5
SMILES	Oc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1cc(c2)C(=O)CCCCC)c5O)C(=O)CCCCC)c4O)C(=O)CCCCC)c3O)C(=O)CCCCC.O(C(=O)/C=C/c1ccc(OC)cc1)CC(CCCC)CC
Title of publication	Solid Lipid Nanoparticles ofp-Hexanoyl Calix[4]arene as a Controlling Agent in the Photochemistry of a Sunscreen Blocker
Authors of publication	Pojarova, Michaela; Ananchenko, Gennady S.; Udachin, Konstantin A.; Daroszewska, Malgosia; Perret, Florent; Coleman, Anthony W.; Ripmeester, John A.
Journal of publication	Chemistry of Materials
Year of publication	2006
Journal volume	18
Journal issue	25
Pages of publication	5817
a	15.547 ± 0.0009 Å
b	22.3388 ± 0.0013 Å
c	15.6068 ± 0.0009 Å
α	90°
β	90.668 ± 0.001°
γ	90°
Cell volume	5419.9 ± 0.5 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	273 ± 2 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	0.1451
Residual factor for significantly intense reflections	0.0944
Weighted residual factors for significantly intense reflections	0.2717
Weighted residual factors for all reflections included in the refinement	0.3268
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4001599.cif
120073	2014-07-11	Adding DOIs to range 4/00 structures.	4001599.cif
47652	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4001599 via cif-deposit CGI script.	4001599.cif