Crystallography Open Database

Information card for entry 1577345

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

Structure parameters

Formula	C111 H154 B3 K O12.5
Calculated formula	C111 H154 B3 K O12.5
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	12.8289 ± 0.0002 Å
b	13.796 ± 0.0003 Å
c	29.202 ± 0.0005 Å
α	85.135 ± 0.002°
β	87.824 ± 0.001°
γ	82 ± 0.001°
Cell volume	5097.86 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1219
Residual factor for significantly intense reflections	0.0889
Weighted residual factors for significantly intense reflections	0.2719
Weighted residual factors for all reflections included in the refinement	0.3012
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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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