Crystallography Open Database

Information card for entry 7112541

Preview

Coordinates	7112541.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H30 I3 N2 Na2 O13.5
Calculated formula	C13 H30 I3 N2 Na2 O13.5
SMILES	C(=O)(c1c(I)c(NC(=O)C)c(I)c(c1I)/N=C(/C)[O-])[O-].O.O.[Na+].O.O.O.[Na+].O.O.C(C)O.O.O
Title of publication	A new water···Na+ coordination motif in an unexpected diatrizoic acid disodium salt crystal form.
Authors of publication	Fucke, Katharina; Peach, Michael J. G.; Howard, Judith A. K.; Steed, Jonathan W.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2012
Journal volume	48
Journal issue	79
Pages of publication	9822 - 9824
a	30.2764 ± 0.0012 Å
b	30.2764 ± 0.0012 Å
c	12.3234 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	11296.4 ± 0.8 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120.15 K
Number of distinct elements	6
Space group number	82
Hermann-Mauguin space group symbol	I -4
Hall space group symbol	I -4
Residual factor for all reflections	0.047673
Residual factor for significantly intense reflections	0.035276
Weighted residual factors for all reflections included in the refinement	0.072571
Goodness-of-fit parameter for all reflections included in the refinement	0.927109
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
180239 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/25.	7112541.cif
110810	2014-04-20	cif/ Adding structures of 7112541 via cif-deposit CGI script.	7112541.cif