Crystallography Open Database

Information card for entry 4503696

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Structure parameters

Formula	C78 H116 N8 O25 S6
Calculated formula	C78 H116 N8 O25 S6
Title of publication	Anion Dependent Water Clusters Encapsulated Inside a Cryptand Cavity
Authors of publication	Li, Yu; Jiang, Long; Feng, Xiao-Long; Lu, Tong-Bu
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	10
Pages of publication	3689
a	16.364 ± 0.002 Å
b	22.858 ± 0.003 Å
c	23.775 ± 0.003 Å
α	90°
β	99.876 ± 0.003°
γ	90°
Cell volume	8761.2 ± 1.9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.1062
Residual factor for significantly intense reflections	0.0686
Weighted residual factors for significantly intense reflections	0.2003
Weighted residual factors for all reflections included in the refinement	0.2233
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
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.	4503696.cif
179571	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 4/50/36.	4503696.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4503696.cif
41716	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503696 via cif-deposit CGI script.	4503696.cif