Crystallography Open Database

Information card for entry 4036264

Preview

Coordinates	4036264.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35.25 H18.25 Cl1.91 F10 N4 O0.39
Calculated formula	C35.247 H18.247 Cl1.908 F10 N4 O0.389
Title of publication	5,20-Di(pyridin-2-yl)-[28]hexaphyrin(1.1.1.1.1.1): A Stable Hückel Antiaromatic Hexaphyrin Stabilized by Intramolecular Hydrogen Bonding and Protonation-Induced Conformational Twist To Gain Möbius Aromaticity.
Authors of publication	Naoda, Koji; Mori, Hirotaka; Oh, Juwon; Park, Kyu Hyung; Kim, Dongho; Osuka, Atsuhiro
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	23
Pages of publication	11726 - 11733
a	15.633 ± 0.004 Å
b	24.88 ± 0.006 Å
c	17.612 ± 0.005 Å
α	90°
β	103.172 ± 0.004°
γ	90°
Cell volume	6670 ± 3 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	6
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	0.1324
Residual factor for significantly intense reflections	0.0935
Weighted residual factors for significantly intense reflections	0.2767
Weighted residual factors for all reflections included in the refinement	0.3009
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
234478 (current)	2019-11-23	cif/ Adding structures of 4036264 via cif-deposit CGI script.	4036264.cif