Crystallography Open Database

Information card for entry 4109716

Preview

Coordinates	4109716.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H58 Li2 N4
Calculated formula	C26 H58 Li2 N4
SMILES	[C@H]12[C@@H](CCCC1)[N](C)(C)[Li]1([CH](C)(C)[Li]3([CH]1(C)C)[N]([C@H]1[C@@H](CCCC1)[N]3(C)C)(C)C)[N]2(C)C
Title of publication	Crystal Structures of the Chiral Diamine (R,R)-TMCDA with the Commonly Used Alkyllithium Bases Methyllithium, iso-Propyllithium, and sec-Butyllithium
Authors of publication	Carsten Strohmann; Viktoria H. Gessner
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	8952 - 8953
a	9.1739 ± 0.0014 Å
b	28.015 ± 0.007 Å
c	11.8908 ± 0.0019 Å
α	90°
β	104.154 ± 0.018°
γ	90°
Cell volume	2963.2 ± 1 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0891
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.0996
Weighted residual factors for all reflections included in the refinement	0.1093
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
178843 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/97.	4109716.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109716.cif
58493	2012-05-28	cif/ Adding structures of 4109716 via cif-deposit CGI script.	4109716.cif