Crystallography Open Database

Information card for entry 7114500

Preview

Coordinates	7114500.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C86 H110 Cl2 N0 O22
Calculated formula	C86 H110 Cl2 O22
Title of publication	Encapsulation of diquats by resorcinarenes: a novel staggered anion-solvent mediated hydrogen bonded capsule
Authors of publication	Mansikkamäki, Heidi; Nissinen, Maija; Rissanen, Kari
Journal of publication	Chemical Communications
Year of publication	2002
Journal issue	17
Pages of publication	1902 - 1903
a	48.485 ± 0.001 Å
b	19.465 ± 0.006 Å
c	19.462 ± 0.004 Å
α	90°
β	113.66 ± 0.002°
γ	90°
Cell volume	16824 ± 6 Å³
Cell temperature	173 ± 0.2 K
Ambient diffraction temperature	173 ± 0.2 K
Number of distinct elements	5
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	0.1806
Residual factor for significantly intense reflections	0.09
Weighted residual factors for significantly intense reflections	0.229
Weighted residual factors for all reflections included in the refinement	0.2807
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180259 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/45.	7114500.cif
132260	2015-02-22	cif/7/11/ (antanas@koala.ibt.lt) Updating bibliography for CIFs 7114499, 7114500.	7114500.cif
116817	2014-06-14	cif/ Adding structures of 7114499, 7114500 via cif-deposit CGI script.	7114500.cif