Crystallography Open Database

Information card for entry 7116408

Preview

Coordinates	7116408.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H86 B2 Be N6
Calculated formula	C63 H86 B2 Be N6
SMILES	[Be](=C1N(C=CN1C)C)(B1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)B1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.c1ccccc1
Title of publication	Beryllium bis(diazaborolyl): old neighbors finally shake hands
Authors of publication	T. Arnold; H. Braunschweig; W. C. Ewing; T. Kramer; J. Mies; J. K. Schuster
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	737
a	12.3713 ± 0.0007 Å
b	20.3783 ± 0.0011 Å
c	12.4856 ± 0.0007 Å
α	90°
β	114.919 ± 0.0019°
γ	90°
Cell volume	2854.7 ± 0.3 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0663
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.0929
Weighted residual factors for all reflections included in the refinement	0.1025
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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