Crystallography Open Database

Information card for entry 7115927

Preview

Coordinates	7115927.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H48 N8 O14 S4
Calculated formula	C28 H48 N8 O14 S4
SMILES	c12c(S(=O)(=O)[O-])cc(c3c1c1c(c(S(=O)(=O)[O-])cc(c1cc2)S(=O)(=O)[O-])cc3)S(=O)(=O)[O-].C(=[NH2+])(N)N.C(CCCCCCCCC[NH3+])[NH3+].O.C(=[NH2+])(N)N.O
Title of publication	Progressive compression of 1,omega-diammonium-alkanes inside a rigid crystalline molecular cage
Authors of publication	Dan Dumitrescu; Yves-Marie Legrand; Eddy Petit; Arie van der Lee; Mihail Barboiu
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	14086
a	9.7336 ± 0.0008 Å
b	9.7556 ± 0.0008 Å
c	10.194 ± 0.0007 Å
α	95.207 ± 0.006°
β	95.926 ± 0.006°
γ	95.224 ± 0.007°
Cell volume	953.91 ± 0.13 Å³
Cell temperature	175 K
Ambient diffraction temperature	175 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0426
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for all reflections	0.0343
Weighted residual factors for significantly intense reflections	0.0299
Weighted residual factors for all reflections included in the refinement	0.0299
Goodness-of-fit parameter for all reflections included in the refinement	0.9998
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
180273 (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 7/11/59.	7115927.cif
128136	2014-12-04	cif/ Adding structures of 7115926, 7115927, 7115928, 7115929, 7115930 via cif-deposit CGI script.	7115927.cif