Crystallography Open Database

Information card for entry 7250891

Preview

Coordinates	7250891.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H31 B Br2 Cl F2 N2 Na O9
Calculated formula	C27 H31 B Br2 Cl F2 N2 Na O9
Title of publication	A sodium ion-selective photosensitizer: Dibrominated F-BODIPY as a fluorescence imaging and therapeutic agent
Authors of publication	Schwarze, Thomas; Al Akrami, Mazen; Heinrich, Julian; Hergl, Vinja; Sperlich, Eric; Kelling, Alexandra; Sprenger, Tobias; Jahn, Nicolas; Klamroth, Tillmann; Kulak, Nora
Journal of publication	Physical Chemistry Chemical Physics
Year of publication	2025
a	8.3777 ± 0.0004 Å
b	10.8636 ± 0.0005 Å
c	18.1118 ± 0.0008 Å
α	106.347 ± 0.004°
β	96.538 ± 0.004°
γ	98.274 ± 0.004°
Cell volume	1544.47 ± 0.13 Å³
Cell temperature	210 ± 2 K
Ambient diffraction temperature	210 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1131
Residual factor for significantly intense reflections	0.0583
Weighted residual factors for significantly intense reflections	0.1176
Weighted residual factors for all reflections included in the refinement	0.1429
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
302220 (current)	2025-09-23	cif/ Adding structures of 7250890, 7250891 via cif-deposit CGI script.	7250891.cif