Crystallography Open Database

Information card for entry 1575010

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Coordinates	1575010.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H70 B2 S2
Calculated formula	C72 H70 B2 S2
Title of publication	Intramolecular arylsulfide-coordinated diboraanthracenes: effect of B–S coordination on ground-state and excited-state behavior
Authors of publication	Narita, Hiroki; Virovets, Alexander; Lerner, Hans-Wolfram; Wagner, Matthias; Yamaguchi, Shigehiro
Journal of publication	Chemical Science
Year of publication	2025
Journal volume	16
Journal issue	20
Pages of publication	8764 - 8771
a	28.7061 ± 0.0007 Å
b	28.7061 ± 0.0007 Å
c	13.725 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	11310 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.1174
Residual factor for significantly intense reflections	0.0733
Weighted residual factors for significantly intense reflections	0.1935
Weighted residual factors for all reflections included in the refinement	0.2245
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	Yes
Has F_obs	No

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