Crystallography Open Database

Information card for entry 1565412

Preview

Coordinates	1565412.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H24 B F2 I2 N5 O
Calculated formula	C23 H24 B F2 I2 N5 O
SMILES	Ic1c(c2n(c1C)[B](F)(F)[n]1c(=C2c2ccc(OCCCCN=N#N)cc2)c(c(I)c1C)C)C
Title of publication	Cyclotriphosphazene-BODIPY Dyads: Synthesis, halogen atom effect on the photophysical and singlet oxygen generation properties
Authors of publication	Şenkuytu, Elif; Okutan, Elif; Tanrıverdi Eçik, Esra
Journal of publication	Inorganica Chimica Acta
Year of publication	2020
Journal volume	502
Pages of publication	119342
a	7.0168 ± 0.0005 Å
b	21.0977 ± 0.0014 Å
c	17.3103 ± 0.0014 Å
α	90°
β	92.35 ± 0.005°
γ	90°
Cell volume	2560.4 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0969
Residual factor for significantly intense reflections	0.0695
Weighted residual factors for significantly intense reflections	0.1873
Weighted residual factors for all reflections included in the refinement	0.2142
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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