Crystallography Open Database

Information card for entry 4031768

Preview

Coordinates	4031768.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74 H50 B F20 N2 O4
Calculated formula	C73.9994 H49.9986 B F20 N2 O4
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	14.7965 ± 0.001 Å
b	15.5327 ± 0.001 Å
c	16.1201 ± 0.0011 Å
α	92.062 ± 0.006°
β	93.177 ± 0.006°
γ	92.837 ± 0.006°
Cell volume	3691.9 ± 0.4 Å³
Cell temperature	93 K
Ambient diffraction temperature	293 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.163
Residual factor for significantly intense reflections	0.0757
Weighted residual factors for significantly intense reflections	0.1856
Weighted residual factors for all reflections included in the refinement	0.2468
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	4031768.cif
171699	2015-12-23	cif/ Adding structures of 4031768 via cif-deposit CGI script.	4031768.cif