Crystallography Open Database

Information card for entry 4120655

4120654 << 4120655 >> 4120656

Preview

Coordinates	4120655.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39.8 H33.6 Cl3.6 F10 N4
Calculated formula	C39.8 H33.6 Cl3.6 F10 N4
Title of publication	Thermodynamic Characterization of Halide-π Interactions in Solution Using "Two-Wall" Aryl Extended Calix[4]pyrroles as Model System.
Authors of publication	Adriaenssens, Louis; Gil-Ramírez, Guzmán; Frontera, Antonio; Quiñonero, David; Escudero-Adán, Eduardo C; Ballester, Pablo
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	8
Pages of publication	3208
a	17.3174 ± 0.0009 Å
b	11.0464 ± 0.0005 Å
c	20.6877 ± 0.0009 Å
α	90°
β	101.035 ± 0.002°
γ	90°
Cell volume	3884.3 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0854
Residual factor for significantly intense reflections	0.0612
Weighted residual factors for significantly intense reflections	0.1633
Weighted residual factors for all reflections included in the refinement	0.1811
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4120655.cif
106646	2014-03-15	cif/ Adding structures of 4120655 via cif-deposit CGI script.	4120655.cif