Crystallography Open Database

Information card for entry 7218425

Preview

Coordinates	7218425.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C168 H215.67 Cl6 N12 O46 S6
Calculated formula	C168 H215.7 Cl6 N12 O46 S6
Title of publication	Factors driving the self-assembling of water-soluble calix[4]arene and gemini guests: a combined solution, computational and solid-state study
Authors of publication	Bonaccorso, Carmela; Brancatelli, Giovanna; Forte, Giuseppe; Arena, Giuseppe; Geremia, Silvano; Sciotto, Domenico; Sgarlata, Carmelo
Journal of publication	RSC Adv.
Year of publication	2014
a	35.5 ± 0.02 Å
b	35.5 ± 0.02 Å
c	14.8 ± 0.01 Å
α	90°
β	90°
γ	120°
Cell volume	16153 ± 17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	145
Hermann-Mauguin space group symbol	P 32
Hall space group symbol	P 32
Residual factor for all reflections	0.0864
Residual factor for significantly intense reflections	0.082
Weighted residual factors for significantly intense reflections	0.2123
Weighted residual factors for all reflections included in the refinement	0.2202
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.7 Å
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180515 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/84.	7218425.cif
125266	2014-10-11	cif/ Adding structures of 7218423, 7218424, 7218425, 7218426 via cif-deposit CGI script.	7218425.cif