Crystallography Open Database

Information card for entry 1551921

1551920 << 1551921 >> 1551922

Preview

Coordinates	1551921.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H74 Be N2
Calculated formula	C52 H74 Be N2
SMILES	C1(C(CC(N1c1c(cccc1C(C)C)C(C)C)(C)C)(C)C)=[Be]=C1C(CC(N1c1c(cccc1C(C)C)C(C)C)(C)C)(C)C.c1ccccc1.c1ccccc1
Title of publication	Neutral zero-valent s-block complexes with strong multiple bonding
Authors of publication	Merle Arrowsmith; Holger Braunschweig; Mehmet Ali Celik; Theresa Dellermann; Rian D. Dewhurst; William C. Ewing; Kai Hammond; Thomas Kramer; Ivo Krummenacher; Jan Mies; Krzysztof Radacki; Julia K. Schuster
Journal of publication	Nature Chemistry
Year of publication	2016
Journal volume	8
Pages of publication	890 - 894
a	10.009 ± 0.003 Å
b	10.854 ± 0.004 Å
c	11.522 ± 0.003 Å
α	73.426 ± 0.012°
β	71.114 ± 0.008°
γ	78.842 ± 0.011°
Cell volume	1128 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0636
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.1064
Weighted residual factors for all reflections included in the refinement	0.1152
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
216650 (current)	2019-07-01	cif/ Adding structures of 1551921 via cif-deposit CGI script.	1551921.cif