Crystallography Open Database

Information card for entry 4126005

Preview

Coordinates	4126005.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	BAD2-BA
Formula	C26.5 H22 B Cl F2 N2 O2
Calculated formula	C26.5 H22 B Cl F2 N2 O2
Title of publication	Generation of Triplet Excited States via Photoinduced Electron Transfer in meso-anthra-BODIPY: Fluorogenic Response toward Singlet Oxygen in Solution and in Vitro.
Authors of publication	Filatov, Mikhail A.; Karuthedath, Safakath; Polestshuk, Pavel M.; Savoie, Huguette; Flanagan, Keith J.; Sy, Cindy; Sitte, Elisabeth; Telitchko, Maxime; Laquai, Frédéric; Boyle, Ross W.; Senge, Mathias O.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	18
Pages of publication	6282 - 6285
a	17.3115 ± 0.001 Å
b	6.4766 ± 0.0004 Å
c	20.9257 ± 0.0012 Å
α	90°
β	107.061 ± 0.002°
γ	90°
Cell volume	2242.9 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
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	0.0773
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.0855
Weighted residual factors for all reflections included in the refinement	0.0976
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
197444 (current)	2017-06-05	cif/ Updating files of 4126005, 4126006, 4126007 Original log message: Adding full bibliography for 4126005--4126007.cif.	4126005.cif
195881	2017-05-02	cif/ Adding structures of 4126005 via cif-deposit CGI script.	4126005.cif