Crystallography Open Database

Information card for entry 7214711

Preview

Coordinates	7214711.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H106 N Na5 O55 P4
Calculated formula	C31 H105.98 N Na5 O55 P4
Title of publication	Sodium ion association via bridging water molecules for different charged p-phosphonated calix[4]arene bilayers
Authors of publication	Ling, Irene; Iyer, K. Swaminathan; Bond, Charles S.; Sobolev, Alexandre N.; Alias, Yatimah; Raston, Colin L.
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	24
Pages of publication	8541
a	16.2938 ± 0.0004 Å
b	16.3581 ± 0.0003 Å
c	16.329 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	4352.26 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	31
Hermann-Mauguin space group symbol	P m n 21
Hall space group symbol	P 2ac -2
Residual factor for all reflections	0.0875
Residual factor for significantly intense reflections	0.0749
Weighted residual factors for significantly intense reflections	0.2006
Weighted residual factors for all reflections included in the refinement	0.2066
Goodness-of-fit parameter for all reflections included in the refinement	1.005
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180478 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/47.	7214711.cif
110951	2014-04-20	cif/ Adding structures of 7214711, 7214712 via cif-deposit CGI script.	7214711.cif