Crystallography Open Database

Information card for entry 7224923

Preview

Coordinates	7224923.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C86 H133 N2 O7
Calculated formula	C86 H133 N2 O7
Title of publication	Encapsulation of biogenic polyamines by carboxylcalix[5]arenes: when solid-state design beats recognition in solution
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	2016
Journal volume	18
Journal issue	26
Pages of publication	5012
a	23.45 ± 0.01 Å
b	23.02 ± 0.01 Å
c	32.88 ± 0.02 Å
α	90°
β	90°
γ	90°
Cell volume	17749 ± 15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.1338
Residual factor for significantly intense reflections	0.1128
Weighted residual factors for significantly intense reflections	0.3043
Weighted residual factors for all reflections included in the refinement	0.3384
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	0.6525 Å
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
185196 (current)	2016-08-07	cif/ Updating files of 7224922, 7224923 Original log message: Adding full bibliography for 7224922--7224923.cif.	7224923.cif
182131	2016-04-15	cif/ Adding structures of 7224922, 7224923 via cif-deposit CGI script.	7224923.cif