Crystallography Open Database

Information card for entry 4503695

Preview

Coordinates	4503695.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H100 N8 O38 P6
Calculated formula	C36 H99.96 N8 O38.02 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	11.4833 ± 0.0003 Å
b	11.4833 ± 0.0003 Å
c	31.0746 ± 0.0011 Å
α	90°
β	90°
γ	120°
Cell volume	3548.7 ± 0.18 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
Space group number	176
Hermann-Mauguin space group symbol	P 63/m
Hall space group symbol	-P 6c
Residual factor for all reflections	0.1057
Residual factor for significantly intense reflections	0.0987
Weighted residual factors for significantly intense reflections	0.2602
Weighted residual factors for all reflections included in the refinement	0.2732
Goodness-of-fit parameter for all reflections included in the refinement	1.215
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	4503695.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4503695.cif
41715	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503695 via cif-deposit CGI script.	4503695.cif