Crystallography Open Database

Information card for entry 4031770

Preview

Coordinates	4031770.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C101 H57 B2 F40 N2 O4
Calculated formula	C89.7778 H50.6667 B1.77778 F35.5556 N1.77778 O3.55556
Title of publication	Isolation and Characterization of Persistent Radical Cation and Dication of 2,7-Bis(dianisylamino)pyrene.
Authors of publication	Kurata, Ryohei; Tanaka, Kazuyoshi; Ito, Akihiro
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	1
Pages of publication	137 - 145
a	22.6937 ± 0.0015 Å
b	25.4639 ± 0.0017 Å
c	31.677 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	18305 ± 2 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.05
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.1365
Weighted residual factors for all reflections included in the refinement	0.1475
Goodness-of-fit parameter for all reflections included in the refinement	1.185
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
175800 (current)	2016-02-04	cif/ Updating files of 4031768, 4031769, 4031770 Original log message: Adding full bibliography for 4031768--4031770.cif.	4031770.cif
171701	2015-12-23	cif/ Adding structures of 4031770 via cif-deposit CGI script.	4031770.cif