Crystallography Open Database

Information card for entry 7115853

Preview

Coordinates	7115853.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H59 B10 Li N4 O2
Calculated formula	C24 H59 B10 Li N4 O2
SMILES	[N]1(=C2N(C(C)C)[BH]N(/C(=N/C(C)C)[BH]345[C]672[BH]28[CH]9%10[BH]%11%128[BH]862[B]237([H][Li]1([O](CC)CC)[O](CC)CC)[BH]1%118[BH]342[BH]59[BH]%10%1213)C(C)C)C(C)C
Title of publication	Unprecedented formation of polycyclic diazadiborepine derivatives through cage deboronation of m-carborane
Authors of publication	Nicole Harmgarth; Cristian G. Hrib; Volker Lorenz; Liane Hilfert; Frank T. Edelmann
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	13239
a	13.379 ± 0.003 Å
b	18.73 ± 0.004 Å
c	14.184 ± 0.003 Å
α	90°
β	96.55 ± 0.03°
γ	90°
Cell volume	3531.1 ± 1.3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0936
Residual factor for significantly intense reflections	0.0661
Weighted residual factors for significantly intense reflections	0.1678
Weighted residual factors for all reflections included in the refinement	0.1805
Goodness-of-fit parameter for all reflections included in the refinement	1.118
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
180272 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/58.	7115853.cif
127739	2014-11-21	cif/ Adding structures of 7115852, 7115853, 7115854 via cif-deposit CGI script.	7115853.cif