Crystallography Open Database

Information card for entry 7202287

7202286 << 7202287 >> 7202288

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Coordinates	7202287.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H82 Br N O16
Calculated formula	C61 H82 Br N O16
Title of publication	The role of cation⋯π interactions in capsule formation: co-crystals of resorcinarenes and alkyl ammonium salts
Authors of publication	Busi, Sara; Saxell, Heidi; Fröhlich, Roland; Rissanen, Kari
Journal of publication	CrystEngComm
Year of publication	2008
Journal volume	10
Journal issue	12
Pages of publication	1803
a	19.196 ± 0.004 Å
b	16.576 ± 0.003 Å
c	36.916 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	11746 ± 4 Å³
Cell temperature	173 ± 0.1 K
Ambient diffraction temperature	173 ± 0.1 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	0.1357
Residual factor for significantly intense reflections	0.0818
Weighted residual factors for significantly intense reflections	0.1715
Weighted residual factors for all reflections included in the refinement	0.2018
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation probe	x-ray
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
180353 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/22.	7202287.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7202287.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7202287.cif
1173	2010-05-16	cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing.	7202287.cif