Crystallography Open Database

Information card for entry 1551917

1551916 << 1551917 >> 1551918

Preview

Coordinates	1551917.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	18gtu172_ET1_bas
Chemical name	bodipy
Formula	C33 H27 B F2 N2 O
Calculated formula	C33 H27 B F2 N2 O
SMILES	[B]1([n]2c(=C(c3n1c(cc3C)/C=C/c1ccccc1)c1ccc(O)cc1)c(cc2/C=C/c1ccccc1)C)(F)F
Title of publication	Novel ruthenium(ii) and iridium(iii) BODIPY dyes: insights into their application in photodynamic therapy in vitro.
Authors of publication	Aksakal, Nuray Esra; Tanrıverdi Eçik, Esra; Kazan, Hasan Hüseyin; Yenilmez Çiftçi, Gönül; Yuksel, Fatma
Journal of publication	Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
Year of publication	2019
Journal volume	18
Journal issue	8
Pages of publication	2012 - 2022
a	26.758 ± 0.009 Å
b	9.137 ± 0.002 Å
c	22.861 ± 0.006 Å
α	90°
β	109.102 ± 0.018°
γ	90°
Cell volume	5281 ± 3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1025
Residual factor for significantly intense reflections	0.0668
Weighted residual factors for significantly intense reflections	0.1584
Weighted residual factors for all reflections included in the refinement	0.1824
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
225318 (current)	2019-11-08	cif/ Updating files of 1551917, 1551918 Original log message: Adding full bibliography for 1551917--1551918.cif.	1551917.cif
216637	2019-06-29	cif/ Adding structures of 1551917, 1551918 via cif-deposit CGI script.	1551917.cif