Crystallography Open Database

Information card for entry 2312523

Preview

Coordinates	2312523.cif
Structure factors	2312523.hkl
Original IUCr paper	HTML

Structure parameters

Common name	(±)-Pinenyllithium tetramethylethylenediamine
Chemical name	(Tetramethylethylenediamine-κ^2^<i>N</i>,<i>N</i>')(η^3^-2,6,6-\ trimethylbicyclo[3.1.1]heptyl)lithium
Formula	C16 H31 Li N2
Calculated formula	C16 H31 Li N2
SMILES	[Li]123([C]4([C@@H]5C([C@H](C[CH]1=4)C5)(C)C)C3)[N](CC[N]2(C)C)(C)C.[Li]123([C]4([C@H]5C([C@@H](C[CH]1=4)C5)(C)C)C3)[N](CC[N]2(C)C)(C)C
Title of publication	Preferential crystallization of (±)-pinenyllithium·TMEDA.
Authors of publication	Erickson, Alexander N.; Haltiwanger, Curtis; Rahim, Masoumeh; Garner, Charles M.
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2024
Journal volume	80
Journal issue	Pt 7
Pages of publication	297 - 301
a	6.316 ± 0.0002 Å
b	9.6925 ± 0.0002 Å
c	13.7463 ± 0.0002 Å
α	97.336 ± 0.001°
β	99.662 ± 0.002°
γ	93.52 ± 0.002°
Cell volume	819.83 ± 0.03 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0402
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.1062
Weighted residual factors for all reflections included in the refinement	0.1075
Goodness-of-fit parameter for all reflections included in the refinement	1.089
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
293981 (current)	2024-08-07	cif/ Updating files of 2312523 Original log message: Adding full bibliography for 2312523.cif.	2312523.cif 2312523.hkl
292497	2024-06-21	cif/ hkl/ Adding structures of 2312523 via cif-deposit CGI script.	2312523.cif 2312523.hkl