Crystallography Open Database

Information card for entry 4126007

Preview

Coordinates	4126007.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	BAD2-TE
Formula	C27 H25 B F2 N2 O5
Calculated formula	C27 H25 B F2 N2 O5
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	6.3949 ± 0.0003 Å
b	9.4233 ± 0.0005 Å
c	20.105 ± 0.001 Å
α	80.269 ± 0.002°
β	83.793 ± 0.002°
γ	70.715 ± 0.002°
Cell volume	1125.33 ± 0.1 Å³
Cell temperature	100 K
Ambient diffraction temperature	99.99 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	0.0762
Residual factor for significantly intense reflections	0.0481
Weighted residual factors for significantly intense reflections	0.1052
Weighted residual factors for all reflections included in the refinement	0.1164
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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.	4126007.cif
195883	2017-05-02	cif/ Adding structures of 4126007 via cif-deposit CGI script.	4126007.cif