Crystallography Open Database

Information card for entry 7063796

Preview

Coordinates	7063796.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H54 B41 F10 N3 S4
Calculated formula	C40 H54 B41 F10 N3 S4
Title of publication	Novel aza-BODIPY-carborane conjugates: synthesis and characterization
Authors of publication	Zaitsev, Andrei V.; Smol’yakov, Alexander F.; Kononova, Elena G.; Ol'shevskaya, Valentina A.
Journal of publication	New Journal of Chemistry
Year of publication	2025
Journal volume	49
Journal issue	21
Pages of publication	9035 - 9042
a	9.9919 ± 0.001 Å
b	29.834 ± 0.003 Å
c	23.1038 ± 0.0019 Å
α	90°
β	91.643 ± 0.004°
γ	90°
Cell volume	6884.4 ± 1.1 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	6
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	0.1024
Residual factor for significantly intense reflections	0.0683
Weighted residual factors for significantly intense reflections	0.1697
Weighted residual factors for all reflections included in the refinement	0.1877
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7063796.html