Crystallography Open Database

Information card for entry 7222367

Preview

Coordinates	7222367.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C92.5 H134.25 F8.25 N O17.75
Calculated formula	C92.5 H134.25 F8.25 N O17.75
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	22.59 ± 0.01 Å
b	16.93 ± 0.01 Å
c	25.77 ± 0.02 Å
α	90°
β	92.54 ± 0.04°
γ	90°
Cell volume	9846 ± 11 Å³
Cell temperature	446 ± 2 K
Ambient diffraction temperature	446 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.1462
Residual factor for significantly intense reflections	0.1187
Weighted residual factors for significantly intense reflections	0.3095
Weighted residual factors for all reflections included in the refinement	0.3476
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.8856 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.	7222367.cif
171039	2015-12-09	cif/ Updating files of 7222366, 7222367, 7222368 Original log message: Adding full bibliography for 7222366--7222368.cif.	7222367.cif
159073	2015-10-01	cif/ Adding structures of 7222366, 7222367, 7222368 via cif-deposit CGI script.	7222367.cif