Crystallography Open Database

Information card for entry 1554401

Preview

Coordinates	1554401.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	monocation of 5,6-dioxophenanthriporphyrin
Formula	C61 H45 B F4 N2 O2
Calculated formula	C61 H45 B F4 N2 O2
SMILES	[B](F)(F)(F)[F-].c12ccc3C(=O)C(=O)c4ccc(C(=c5ccc(=C(c6ccc(=C1c1ccccc1)[nH+]6)c1ccccc1)[nH]5)c1ccccc1)cc4c3c2.c1ccccc1.c1ccccc1.c1ccccc1
Title of publication	Aromaticity control via modifications of a macrocyclic frame: 5,6-dimethoxyphenanthriporphyrin and 5,6-dioxophenanthriporphyrin
Authors of publication	Kupietz, Kamil; Białek, Michał J.; Białońska, Agata; Szyszko, Bartosz; Latos-Grażyński, Lechosław
Journal of publication	Organic Chemistry Frontiers
Year of publication	2018
Journal volume	5
Journal issue	21
Pages of publication	3068
a	14.154 ± 0.003 Å
b	17.553 ± 0.003 Å
c	19.832 ± 0.003 Å
α	90°
β	106.78 ± 0.03°
γ	90°
Cell volume	4717.4 ± 1.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0708
Residual factor for significantly intense reflections	0.0564
Weighted residual factors for significantly intense reflections	0.1492
Weighted residual factors for all reflections included in the refinement	0.16
Goodness-of-fit parameter for all reflections included in the refinement	0.947
Diffraction radiation wavelength	1.54175 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
237194 (current)	2019-11-24	cif/ Adding structures of 1554400, 1554401, 1554402 via cif-deposit CGI script.	1554401.cif