Crystallography Open Database

Information card for entry 1568026

Preview

Coordinates	1568026.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H52 N4 O4
Calculated formula	C60 H52 N4 O4
SMILES	O=C1N(C(=O)c2c3c1ccc1N4c5c(c(c31)cc2)cncc5c1c2c3c(cc1)C(=O)N(C(=O)c3ccc42)c1c(cccc1C(C)C)C(C)C)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	8.3457 ± 0.0003 Å
b	9.3455 ± 0.0003 Å
c	17.6411 ± 0.0006 Å
α	95.16 ± 0.002°
β	99.293 ± 0.002°
γ	115.715 ± 0.002°
Cell volume	1203.41 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0796
Residual factor for significantly intense reflections	0.0684
Weighted residual factors for significantly intense reflections	0.1687
Weighted residual factors for all reflections included in the refinement	0.1819
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1568026.cif
279630	2022-11-30	cif/ Adding structures of 1568025, 1568026, 1568027, 1568028, 1568029, 1568030 via cif-deposit CGI script.	1568026.cif