Crystallography Open Database

Information card for entry 7224810

Preview

Coordinates	7224810.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35.54 H40.21 O10.3
Calculated formula	C35.519 H40.1572 O10.2964
Title of publication	Solid-state isolation of a unique, small-molecule, supra-heterodimer of large hexameric assemblies of C-methylcalix[4]resorcinarene
Authors of publication	Oliver, Clive L.; Báthori, Nikoletta B.; Jackson, Graham E.; Kuter, David; Cruickshank, Dyanne L.
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	17
Pages of publication	3015
a	29.9017 ± 0.0019 Å
b	29.9017 ± 0.0019 Å
c	96.281 ± 0.006 Å
α	90°
β	90°
γ	120°
Cell volume	74553 ± 8 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	161
Hermann-Mauguin space group symbol	R 3 c :H
Hall space group symbol	R 3 -2"c
Residual factor for all reflections	0.0846
Residual factor for significantly intense reflections	0.0577
Weighted residual factors for significantly intense reflections	0.1501
Weighted residual factors for all reflections included in the refinement	0.1653
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
203909 (current)	2017-12-03	cif/ Updating space group information in entries 6000541, 7224810.	7224810.cif
182661	2016-05-06	cif/ Updating files of 7224810 Original log message: Adding full bibliography for 7224810.cif.	7224810.cif
181496	2016-04-05	cif/ Adding structures of 7224810 via cif-deposit CGI script.	7224810.cif