Crystallography Open Database

Information card for entry 4502223

Preview

Coordinates	4502223.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H47 Cl3 O7
Calculated formula	C39 H45 Cl3 O7
SMILES	ClC(Cl)Cl.Oc1c2Cc3c(OC)c(Cc4c(OC)c(Cc5c(O)c(Cc1cc(O)c2)cc(O)c5)cc(c4)C(C)(C)C)cc(c3)C(C)(C)C.O
Title of publication	Solvent Induced Pseudopolymorphism in a Calixarene-Based Porous Host Framework
Authors of publication	Tedesco, Consiglia; Erra, Loredana; Immediata, Ivano; Gaeta, Carmine; Brunelli, Michela; Merlini, Marco; Meneghini, Carlo; Pattison, Philip; Neri, Placido
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	4
Pages of publication	1527
a	9.993 ± 0.003 Å
b	11.259 ± 0.003 Å
c	17.33 ± 0.004 Å
α	85.03 ± 0.02°
β	87.27 ± 0.02°
γ	75.26 ± 0.02°
Cell volume	1877.9 ± 0.9 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1623
Residual factor for significantly intense reflections	0.0766
Weighted residual factors for significantly intense reflections	0.2128
Weighted residual factors for all reflections included in the refinement	0.2727
Goodness-of-fit parameter for all reflections included in the refinement	0.988
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179553 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/22.	4502223.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502223.cif
36297	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4502223, 4502224 via cif-deposit CGI script.	4502223.cif