Crystallography Open Database

Information card for entry 4126186

Preview

Coordinates	4126186.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	BAD1-BE
Formula	C28 H25 B F2 N2 O2
Calculated formula	C28 H25 B 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	14.912 ± 0.0005 Å
b	21.0584 ± 0.0007 Å
c	7.2943 ± 0.0003 Å
α	90°
β	101.1 ± 0.002°
γ	90°
Cell volume	2247.73 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0613
Residual factor for significantly intense reflections	0.058
Weighted residual factors for significantly intense reflections	0.1602
Weighted residual factors for all reflections included in the refinement	0.1639
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation probe	x-ray
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
197308 (current)	2017-06-04	cif/ Adding structures of 4126186 via cif-deposit CGI script.	4126186.cif