Crystallography Open Database

Information card for entry 4504811

Preview

Coordinates	4504811.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H98 N8 O26
Calculated formula	C68 H98 N8 O26
SMILES	C1C[NH2+]Cc2ccc(cc2)C[NH2+]CCN2CC[NH2+]Cc3ccc(cc3)C[NH2+]CCN1CC[NH2+]Cc1ccc(C[NH2+]CC2)cc1.[O-]C(=O)c1ccccc1C(=O)[O-].[O-]C(=O)c1c(C(=O)O)cccc1.O.O.O.O.O.O=C([O-])c1ccccc1C(=O)[O-].O=C([O-])c1c(C(=O)O)cccc1.O.O.O.O.O
Title of publication	Formation of a Decameric Water Ring in a Cryptand−Phthalic Acid Supramolecular Adduct
Authors of publication	Li, Yu; Jiang, Long; Feng, Xiao-Long; Lu, Tong-Bu
Journal of publication	Crystal Growth & Design
Year of publication	2006
Journal volume	6
Journal issue	5
Pages of publication	1074
a	20.952 ± 0.008 Å
b	18.617 ± 0.007 Å
c	19.2 ± 0.007 Å
α	90°
β	91.463 ± 0.007°
γ	90°
Cell volume	7487 ± 5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1284
Residual factor for significantly intense reflections	0.0541
Weighted residual factors for significantly intense reflections	0.139
Weighted residual factors for all reflections included in the refinement	0.1781
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
179583 (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 4/50/48.	4504811.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4504811.cif
47555	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4504811 via cif-deposit CGI script.	4504811.cif