Crystallography Open Database

Information card for entry 4131610

Preview

Coordinates	4131610.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45.33 H18.67 Cl4 F10 N6 O4
Calculated formula	C45.3333 H18.6667 Cl4 F10 N6 O4
Title of publication	Tren-Capped Hexaphyrin Zinc Complexes: Interplaying Molecular Recognition, Möbius Aromaticity, and Chirality.
Authors of publication	Ruffin, Hervé; Nyame Mendendy Boussambe, Gildas; Roisnel, Thierry; Dorcet, Vincent; Boitrel, Bernard; Le Gac, Stéphane
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	39
Pages of publication	13847 - 13857
a	14.714 ± 0.0006 Å
b	15.8048 ± 0.0007 Å
c	17.2717 ± 0.0007 Å
α	78.062 ± 0.001°
β	69.374 ± 0.001°
γ	64.016 ± 0.001°
Cell volume	3372.5 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.1414
Residual factor for significantly intense reflections	0.116
Weighted residual factors for significantly intense reflections	0.3138
Weighted residual factors for all reflections included in the refinement	0.3325
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation probe	x-ray
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
241788 (current)	2019-11-25	cif/ Adding structures of 4131610, 4131611, 4131612 via cif-deposit CGI script.	4131610.cif