Crystallography Open Database

Information card for entry 1577344

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Coordinates	Coordinates are not available: file is not found.
Original paper (by DOI)	HTML

Structure parameters

Formula	C85 H103 B3 O3
Calculated formula	C85 H103 B3 O3
Title of publication	Tris((4-BMes<sub>2</sub>)phenyl)methanide: a carbanion with a delocalised triple quinoidal structure.
Authors of publication	Zhang, Yufeng; Krebs, Johannes; Friedrich, Alexandra; Yamaguchi, Shigehiro; Krummenacher, Ivo; Braunschweig, Holger; Marder, Todd B.; Ji, Lei
Journal of publication	Chemical science
Year of publication	2026
Journal volume	17
Journal issue	19
Pages of publication	9625 - 9632
a	19.6219 ± 0.0002 Å
b	16.0897 ± 0.0002 Å
c	23.054 ± 0.0003 Å
α	90°
β	91.953 ± 0.001°
γ	90°
Cell volume	7274.16 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0813
Residual factor for significantly intense reflections	0.0758
Weighted residual factors for significantly intense reflections	0.2166
Weighted residual factors for all reflections included in the refinement	0.2243
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Diffraction radiation X-ray symbol	K-L~2,3~
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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