Crystallography Open Database

Information card for entry 1568025

Preview

Coordinates	1568025.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H51 N5 O4
Calculated formula	C59 H51 N5 O4
SMILES	O=C1N(C(=O)c2c3c1ccc1N4c5c(ncnc5c5c6c7c(cc5)C(=O)N(C(=O)c7ccc46)c4c(cccc4C(C)C)C(C)C)c(c31)cc2)c1c(cccc1C(C)C)C(C)C.Cc1ccccc1
Title of publication	Nitrogen-doped polycyclic aromatic hydrocarbons by a one-pot Suzuki coupling/intramolecular S<sub>N</sub>Ar reaction.
Authors of publication	Tian, Xiaoqi; Shoyama, Kazutaka; Würthner, Frank
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	2
Pages of publication	284 - 290
a	21.815 ± 0.002 Å
b	24.526 ± 0.003 Å
c	8.429 ± 0.002 Å
α	90°
β	95.275 ± 0.003°
γ	90°
Cell volume	4490.7 ± 1.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0647
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.1517
Weighted residual factors for all reflections included in the refinement	0.1642
Goodness-of-fit parameter for all reflections included in the refinement	1.088
Diffraction radiation wavelength	0.61992 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
283161 (current)	2023-05-05	cif/ Updating files of 1568025, 1568026, 1568027, 1568028, 1568029, 1568030 Original log message: Adding full bibliography for 1568025--1568030.cif.	1568025.cif
279630	2022-11-30	cif/ Adding structures of 1568025, 1568026, 1568027, 1568028, 1568029, 1568030 via cif-deposit CGI script.	1568025.cif