Crystallography Open Database

Information card for entry 7720379

7720378 << 7720379 >> 7720380

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Coordinates	7720379.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H36 B2 O2
Calculated formula	C42 H36 B2 O2
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	34.3669 ± 0.0006 Å
b	34.3669 ± 0.0006 Å
c	7.3231 ± 0.0003 Å
α	90°
β	90°
γ	120°
Cell volume	7490.4 ± 0.4 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	4
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0697
Residual factor for significantly intense reflections	0.0538
Weighted residual factors for significantly intense reflections	0.143
Weighted residual factors for all reflections included in the refinement	0.1538
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.5 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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