Crystallography Open Database

Information card for entry 7218423

Preview

Coordinates	7218423.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H80 Cl N4 O20 S3
Calculated formula	C64 H80 Cl N4 O19 S3
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	14.69 ± 0.01 Å
b	16.86 ± 0.01 Å
c	17.36 ± 0.01 Å
α	113.62 ± 0.02°
β	101.51 ± 0.04°
γ	102.11 ± 0.01°
Cell volume	3654 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1168
Residual factor for significantly intense reflections	0.1119
Weighted residual factors for significantly intense reflections	0.2909
Weighted residual factors for all reflections included in the refinement	0.2949
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation wavelength	0.8 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.	7218423.cif
125266	2014-10-11	cif/ Adding structures of 7218423, 7218424, 7218425, 7218426 via cif-deposit CGI script.	7218423.cif