Crystallography Open Database

Information card for entry 4509768

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Structure parameters

Formula	C28 H36 N12 O16 S8
Calculated formula	C28 H36 N12 O16 S8
SMILES	c1c(cc2c(c1Sc1cc(cc(c1O)Sc1cc(cc(c1O)Sc1cc(cc(c1O)S2)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])O)S(=O)(=O)[O-].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	12.821 ± 0.002 Å
b	24.344 ± 0.004 Å
c	13.9498 ± 0.0019 Å
α	90°
β	90.829 ± 0.011°
γ	90°
Cell volume	4353.5 ± 1.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1408
Residual factor for significantly intense reflections	0.0519
Weighted residual factors for significantly intense reflections	0.0978
Weighted residual factors for all reflections included in the refinement	0.126
Goodness-of-fit parameter for all reflections included in the refinement	0.895
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4509768.cif
179633	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.	4509768.cif
97483	2014-01-29	cif/ Adding structures of 4509766, 4509767, 4509768, 4509769, 4509770 via cif-deposit CGI script.	4509768.cif