Crystallography Open Database

Information card for entry 7115010

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Structure parameters

Formula	C26 H62 Li2 N6 O2 P2 S2
Calculated formula	C26 H62 Li2 N6 O2 P2 S2
SMILES	[Li]12([S]=P(NC(C)C)(NC(C)C)[N]1(C(C)C)[Li]1([S]=P(NC(C)C)(NC(C)C)[N]21C(C)C)[O]1CCCC1)[O]1CCCC1
Title of publication	Steric effects on the mode of aggregation and reactivity of clusters formed from the lithiation of trisamidothiophosphates
Authors of publication	Chivers, Tristram; Krahn, Mark; Parvez, Masood; Schatte, Gabriele
Journal of publication	Chemical Communications
Year of publication	2001
Journal issue	19
Pages of publication	1922
a	11.0007 ± 0.0016 Å
b	17.324 ± 0.003 Å
c	10.8355 ± 0.0016 Å
α	90°
β	114.463 ± 0.002°
γ	90°
Cell volume	1879.6 ± 0.5 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	7
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	0.0635
Residual factor for significantly intense reflections	0.0488
Weighted residual factors for significantly intense reflections	0.1313
Weighted residual factors for all reflections included in the refinement	0.142
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7115010.cif
180264	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 7/11/50.	7115010.cif
118478	2014-06-30	cif/ Adding structures of 7115010, 7115011 via cif-deposit CGI script.	7115010.cif