Crystallography Open Database

Information card for entry 1547167

Preview

Coordinates	1547167.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C82 H64 N2 O4
Calculated formula	C82 H64 N2 O4
SMILES	O=C1N(C(=O)c2ccc3c4cc5ccc6cc7c8ccc9C(=O)N(C(=O)c%10ccc(c%11cc%12cc(c%13ccc1c2c3%13)c4c1c%12c(c6c51)c7%11)c8c9%10)c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.Cc1ccccc1.Cc1ccccc1
Title of publication	Electron-Poor Bowl-Shaped Polycyclic Aromatic Dicarboximides: Synthesis, Crystal Structures, and Optical and Redox Properties.
Authors of publication	Shoyama, Kazutaka; Schmidt, David; Mahl, Magnus; Würthner, Frank
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	19
Pages of publication	5328 - 5331
a	13.408 ± 0.0003 Å
b	14.6595 ± 0.0003 Å
c	31.3393 ± 0.0007 Å
α	90°
β	98.0086 ± 0.0012°
γ	90°
Cell volume	6099.8 ± 0.2 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0653
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for significantly intense reflections	0.1481
Weighted residual factors for all reflections included in the refinement	0.1564
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
202794 (current)	2017-11-07	cif/ Updating files of 1547166, 1547167 Original log message: Adding full bibliography for 1547166--1547167.cif.	1547167.cif
200859	2017-09-14	cif/ Adding structures of 1547166, 1547167 via cif-deposit CGI script.	1547167.cif