Crystallography Open Database

Information card for entry 7028150

Preview

Coordinates	7028150.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H60 Li2 N8 O2 P2
Calculated formula	C24 H60 Li2 N8 O2 P2
SMILES	[O](=P(N(C)C)(N(C)C)N(C)C)[Li]123[NH]4[C]5(=[CH2][Li]45([O]=P(N(C)C)(N(C)C)N(C)C)[NH]3[C]1(=[CH2]2)C(C)(C)C)C(C)(C)C
Title of publication	Alkali metal‒1-azaallyl complexes: X-ray crystallographic, NMR spectroscopic and ab initio calculational studies
Authors of publication	Armstrong, David R.; Clegg, William; Dunbar, Lorraine; Liddle, Stephen T.; MacGregor, Murray; Mulvey, Robert E.; Reed, David; Quinn, Susan A.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1998
Journal issue	20
Pages of publication	3431
a	23.163 ± 0.002 Å
b	15.174 ± 0.0014 Å
c	10.1786 ± 0.0009 Å
α	90°
β	101.871 ± 0.002°
γ	90°
Cell volume	3501 ± 0.5 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1535
Residual factor for significantly intense reflections	0.0645
Weighted residual factors for significantly intense reflections	0.1271
Weighted residual factors for all reflections included in the refinement	0.1586
Goodness-of-fit parameter for all reflections included in the refinement	0.984
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
179987 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/81.	7028150.cif
97613	2014-01-29	cif/ Adding structures of 7028148, 7028149, 7028150 via cif-deposit CGI script.	7028150.cif