Crystallography Open Database

Information card for entry 4120658

4120657 << 4120658 >> 4120659

Preview

Coordinates	4120658.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H41 Br F10 N6
Calculated formula	C44 H41 Br F10 N6
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	19.684 ± 0.002 Å
b	11.1411 ± 0.0014 Å
c	19.52 ± 0.002 Å
α	90°
β	99.53 ± 0.003°
γ	90°
Cell volume	4221.7 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1208
Residual factor for significantly intense reflections	0.0851
Weighted residual factors for significantly intense reflections	0.1946
Weighted residual factors for all reflections included in the refinement	0.2205
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
178983 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/06.	4120658.cif
106649	2014-03-15	cif/ Adding structures of 4120658 via cif-deposit CGI script.	4120658.cif