Crystallography Open Database

Information card for entry 4036265

Preview

Coordinates	4036265.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H24 Cl4 F10 N4 O6 S2
Calculated formula	C36 H24 Cl4 F10 N4 O6 S2
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	14.108 ± 0.003 Å
b	24.897 ± 0.005 Å
c	15.092 ± 0.003 Å
α	90°
β	114.461 ± 0.003°
γ	90°
Cell volume	4825.2 ± 1.7 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	7
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	0.113
Residual factor for significantly intense reflections	0.0961
Weighted residual factors for significantly intense reflections	0.2547
Weighted residual factors for all reflections included in the refinement	0.2699
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
234479 (current)	2019-11-23	cif/ Adding structures of 4036265 via cif-deposit CGI script.	4036265.cif