Crystallography Open Database

Information card for entry 4503697

Preview

Coordinates	4503697.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H98 N8 O31 S3
Calculated formula	C36 H94 N8 O31 S3
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	19.59 ± 0.002 Å
b	19.487 ± 0.002 Å
c	31.312 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	11953 ± 2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1197
Residual factor for significantly intense reflections	0.0669
Weighted residual factors for significantly intense reflections	0.1704
Weighted residual factors for all reflections included in the refinement	0.2123
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
179571 (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 4/50/36.	4503697.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4503697.cif
41717	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503697 via cif-deposit CGI script.	4503697.cif