Crystallography Open Database

Information card for entry 4120653

4120652 << 4120653 >> 4120654

Preview

Coordinates	4120653.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H77 Br N8 O4
Calculated formula	C56 H77 Br N8 O4
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	21.282 ± 0.002 Å
b	17.2226 ± 0.0015 Å
c	15.5673 ± 0.0014 Å
α	90°
β	108.712 ± 0.002°
γ	90°
Cell volume	5404.3 ± 0.8 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	0.0622
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.1042
Weighted residual factors for all reflections included in the refinement	0.1139
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	4120653.cif
106644	2014-03-15	cif/ Adding structures of 4120653 via cif-deposit CGI script.	4120653.cif