Crystallography Open Database

Information card for entry 7131774

Preview

Coordinates	7131774.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H39 Be N
Calculated formula	C32 H39 Be N
SMILES	N1([Be]23c4ccccc4c4ccccc4[C]2(=[C]3(CC1(C)C)C)C)c1c(cccc1C(C)C)C(C)C
Title of publication	Dibenzoberylloles: antiaromatic s-block fluorene analogues
Authors of publication	Tröster, Tobias; Endres, Franziska; Arrowsmith, Merle; Endres, Lukas; Fantuzzi, Felipe; Braunschweig, Holger
Journal of publication	Chemical Communications
Year of publication	2023
a	17.0285 ± 0.0017 Å
b	10.2006 ± 0.0011 Å
c	30.307 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	5264.4 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1075
Residual factor for significantly intense reflections	0.062
Weighted residual factors for significantly intense reflections	0.1265
Weighted residual factors for all reflections included in the refinement	0.1466
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Diffraction radiation X-ray symbol	K-L~2,3~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
284552 (current)	2023-06-29	cif/ Adding structures of 7131768, 7131769, 7131770, 7131771, 7131772, 7131773, 7131774, 7131775 via cif-deposit CGI script.	7131774.cif