Crystallography Open Database

Information card for entry 7720373

7720372 << 7720373 >> 7720374

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Coordinates	7720373.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H32 B2 O2
Calculated formula	C34 H32 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	14.7681 ± 0.0008 Å
b	7.0414 ± 0.0004 Å
c	13.6897 ± 0.0008 Å
α	90°
β	104.615 ± 0.006°
γ	90°
Cell volume	1377.5 ± 0.14 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.0596
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.1315
Weighted residual factors for all reflections included in the refinement	0.1404
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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