Crystallography Open Database

Information card for entry 7202284

7202283 << 7202284 >> 7202285

Preview

Coordinates	7202284.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H96 Br0.5 N0.5 O10.5
Calculated formula	C61.65 H94.25 Br0.5 N0.5 O10.5
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	13.498 ± 0.0003 Å
b	13.36 ± 0.0004 Å
c	34.577 ± 0.0005 Å
α	90°
β	94.25 ± 0.001°
γ	90°
Cell volume	6218.2 ± 0.2 Å³
Cell temperature	173 ± 0.1 K
Ambient diffraction temperature	173 ± 0.1 K
Number of distinct elements	5
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.2361
Residual factor for significantly intense reflections	0.1226
Weighted residual factors for significantly intense reflections	0.33
Weighted residual factors for all reflections included in the refinement	0.3972
Goodness-of-fit parameter for all reflections included in the refinement	1.17
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7202284.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7202284.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7202284.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.	7202284.cif