Crystallography Open Database

Information card for entry 7720370

7720369 << 7720370 >> 7720371

Preview

Coordinates	7720370.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H12 Br2
Calculated formula	C24 H12 Br2
Title of publication	Fraternal twins: B2O2- or B2N2-doped polycyclic π systems and their formation mechanism via regiodivergent Au-versus amine catalyzed cycloadditions
Authors of publication	Mittag, Simon M.; Klopf, Jonas; Virovets, Alexander; Peresypkina, Eugenia V.; Lerner, Hans-Wolfram; Helten, Holger; Wagner, Matthias
Journal of publication	Dalton Transactions
Year of publication	2026
a	11.5651 ± 0.001 Å
b	19.0552 ± 0.001 Å
c	3.9057 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	860.72 ± 0.11 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0419
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.0753
Weighted residual factors for all reflections included in the refinement	0.0791
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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/7720370.html