Crystallography Open Database

Information card for entry 7222368

Preview

Coordinates	7222368.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C89.1 H128.9 F3.9 K0.1 N O16.3
Calculated formula	C86.5 H123 K0.1 N O15
Title of publication	α,ω-Alkanediyldiammonium dications sealed within calix[5]arene capsules with a hydrophobic bayonet-mount fastening
Authors of publication	Brancatelli, Giovanna; Gattuso, Giuseppe; Geremia, Silvano; Manganaro, Nadia; Notti, Anna; Pappalardo, Sebastiano; Parisi, Melchiorre F.; Pisagatti, Ilenia
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	41
Pages of publication	7915
a	22.509 ± 0.001 Å
b	22.972 ± 0.002 Å
c	35.249 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	18226 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.1579
Residual factor for significantly intense reflections	0.1251
Weighted residual factors for significantly intense reflections	0.3275
Weighted residual factors for all reflections included in the refinement	0.3592
Goodness-of-fit parameter for all reflections included in the refinement	0.974
Diffraction radiation wavelength	0.8 Å
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176429 (current)	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary.	7222368.cif
171039	2015-12-09	cif/ Updating files of 7222366, 7222367, 7222368 Original log message: Adding full bibliography for 7222366--7222368.cif.	7222368.cif
159073	2015-10-01	cif/ Adding structures of 7222366, 7222367, 7222368 via cif-deposit CGI script.	7222368.cif