Crystallography Open Database

Information card for entry 4120659

4120658 << 4120659 >> 4120660

Preview

Coordinates	4120659.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H51 Br N10 O8
Calculated formula	C44 H51 Br N10 O8
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	10.0512 ± 0.0008 Å
b	10.709 ± 0.0009 Å
c	11.1899 ± 0.0009 Å
α	109.207 ± 0.002°
β	102.04 ± 0.002°
γ	93.042 ± 0.002°
Cell volume	1102.7 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0505
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.1223
Weighted residual factors for all reflections included in the refinement	0.1246
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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.	4120659.cif
106650	2014-03-15	cif/ Adding structures of 4120659 via cif-deposit CGI script.	4120659.cif