Crystallography Open Database

Information card for entry 7029020

Preview

Coordinates	7029020.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H62 Cl2 Li2 O8 P2 S4
Calculated formula	C54 H62 Cl2 Li2 O8 P2 S4
SMILES	ClC(=S1(=[O][Li](OS(=[O][Li](O1)([O]1CCCC1)[O]1CCCC1)(=C(Cl)P(=S)(c1ccccc1)c1ccccc1)c1ccccc1)([O]1CCCC1)[O]1CCCC1)c1ccccc1)P(=S)(c1ccccc1)c1ccccc1
Title of publication	On the structure and ambiphilicity of a sulfonyl substituted α-chloro lithium base.
Authors of publication	Becker, Julia; Gessner, Viktoria H.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	11
Pages of publication	4320 - 4325
a	10.75 ± 0.0009 Å
b	14.3394 ± 0.0011 Å
c	18.465 ± 0.0015 Å
α	84.134 ± 0.002°
β	75.391 ± 0.002°
γ	84.85 ± 0.002°
Cell volume	2733.8 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0598
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.1126
Weighted residual factors for all reflections included in the refinement	0.1257
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
179996 (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 7/02/90.	7029020.cif
105484	2014-03-12	cif/ Adding structures of 7029019, 7029020, 7029021 via cif-deposit CGI script.	7029020.cif