Crystallography Open Database

Information card for entry 4502224

Preview

Coordinates	4502224.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H50.5 N1.5 O7
Calculated formula	C41 H48.5 N1.5 O7
SMILES	Oc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(O)cc(Cc1cc(O)c2)c5O)c4OC)C(C)(C)C)c3OC)C(C)(C)C.O.N#CC.N#CC
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	12.726 ± 0.005 Å
b	19.182 ± 0.005 Å
c	15.583 ± 0.005 Å
α	90°
β	91.643 ± 0.002°
γ	90°
Cell volume	3802 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0644
Residual factor for significantly intense reflections	0.062
Weighted residual factors for significantly intense reflections	0.1638
Weighted residual factors for all reflections included in the refinement	0.1678
Goodness-of-fit parameter for all reflections included in the refinement	0.857
Diffraction radiation wavelength	0.8 Å
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.	4502224.cif
176810	2016-02-21	cif/4 Fixing Z values and formulae	4502224.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502224.cif
36297	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4502223, 4502224 via cif-deposit CGI script.	4502224.cif