Crystallography Open Database

Information card for entry 4503694

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Structure parameters

Formula	C36 H82 N8 O29 P6
Calculated formula	C36 H82 N8 O29 P6
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	11.882 ± 0.005 Å
b	17.024 ± 0.007 Å
c	13.724 ± 0.006 Å
α	90°
β	93.978 ± 0.008°
γ	90°
Cell volume	2769 ± 2 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0466
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.1057
Weighted residual factors for all reflections included in the refinement	0.1093
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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.	4503694.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.	4503694.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4503694.cif
41714	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503694 via cif-deposit CGI script.	4503694.cif