Crystallography Open Database

Information card for entry 4504812

Preview

Coordinates	4504812.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H99.33 N8 O26.67
Calculated formula	C68 H99.32 N8 O26.66
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	20.714 ± 0.002 Å
b	18.508 ± 0.002 Å
c	19.115 ± 0.002 Å
α	90°
β	91.327 ± 0.002°
γ	90°
Cell volume	7326.2 ± 1.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0564
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.1005
Weighted residual factors for all reflections included in the refinement	0.1112
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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.	4504812.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4504812.cif
47556	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4504812 via cif-deposit CGI script.	4504812.cif