Crystallography Open Database

Information card for entry 7112840

Preview

Coordinates	7112840.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H90 B2 Li4 N6 P2
Calculated formula	C46 H90 B2 Li4 N6 P2
SMILES	[BH]12[H][Li]34([H]2)([H][BH]([H]4)[P]2(c4ccccc4)[CH2]4[Li]56[CH2]([Li]7([CH2]25)[N](C)(C)[C@@H]2CCCC[C@H]2[N]7(C)C)[P]1(c1ccccc1)[CH2]6[Li]14[N](C)(C)[C@@H]2CCCC[C@H]2[N]1(C)C)[N](C)(C)[C@@H]1CCCC[C@H]1[N]3(C)C
Title of publication	Unexpected direct dilithiation of a prochiral phosphine borane.
Authors of publication	Gessner, Viktoria H.; Dilsky, Stefan; Strohmann, Carsten
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	26
Pages of publication	4719 - 4721
a	13.792 ± 0.004 Å
b	14.275 ± 0.005 Å
c	16.271 ± 0.004 Å
α	76.327 ± 0.007°
β	66.351 ± 0.007°
γ	65.941 ± 0.005°
Cell volume	2669.3 ± 1.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0794
Residual factor for significantly intense reflections	0.0603
Weighted residual factors for significantly intense reflections	0.1407
Weighted residual factors for all reflections included in the refinement	0.1555
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
180242 (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 7/11/28.	7112840.cif
112117	2014-04-29	cif/ Adding structures of 7112840, 7112841 via cif-deposit CGI script.	7112840.cif