Crystallography Open Database

Information card for entry 7052063

7052062 << 7052063 >> 7052064

Preview

Coordinates	7052063.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H82 O27
Calculated formula	C70 H82 O27
Title of publication	Complexation of C-methyl pyrogallarene with small quaternary and tertiary alkyl ammonium cations
Authors of publication	Antti Åhman; Minna Luostarinen; Kari Rissanen; Maija Nissinen
Journal of publication	New Journal of Chemistry
Year of publication	2007
Journal volume	31
Journal issue	1
Pages of publication	169
a	28.6719 ± 0.0006 Å
b	14.5214 ± 0.0005 Å
c	20.4197 ± 0.0006 Å
α	90°
β	131.685 ± 0.002°
γ	90°
Cell volume	6349.3 ± 0.4 Å³
Cell temperature	173 ± 0.1 K
Ambient diffraction temperature	173 ± 0.1 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1509
Residual factor for significantly intense reflections	0.0942
Weighted residual factors for significantly intense reflections	0.2198
Weighted residual factors for all reflections included in the refinement	0.2677
Goodness-of-fit parameter for all reflections included in the refinement	1.111
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
180074 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/20.	7052063.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7052063.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7052063.cif
1188	2010-06-06	cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories.	7052063.cif