Crystallography Open Database

Information card for entry 4509767

Preview

Coordinates	4509767.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H44 N12 O16 S4
Calculated formula	C32 H44 N12 O16 S4
SMILES	S(=O)(=O)([O-])c1cc2c(O)c(c1)Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1O)C2.C(=[NH2+])(N)N.C(=[NH2+])(N)N.C(=[NH2+])(N)N.C(=[NH2+])(N)N
Title of publication	Molecular Capsules in Modular Frameworks
Authors of publication	Liu, Yuzhou; Ward, Michael D.
Journal of publication	Crystal Growth & Design
Year of publication	2009
Journal volume	9
Journal issue	9
Pages of publication	3859
a	12.4998 ± 0.0007 Å
b	12.9588 ± 0.0007 Å
c	14.1936 ± 0.0008 Å
α	93.765 ± 0.003°
β	91.628 ± 0.003°
γ	93.254 ± 0.003°
Cell volume	2289.3 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0542
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.1113
Weighted residual factors for all reflections included in the refinement	0.1214
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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
179633 (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 4/50/97.	4509767.cif
97483	2014-01-29	cif/ Adding structures of 4509766, 4509767, 4509768, 4509769, 4509770 via cif-deposit CGI script.	4509767.cif