Crystallography Open Database

Information card for entry 4508948

Preview

Coordinates	4508948.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H16 N2 O8 S2
Calculated formula	C8 H16 N2 O8 S2
SMILES	Cc1[nH+]c(C)c(C)[nH+]c1C.O=S(=O)([O-])O.O=S(=O)([O-])O
Title of publication	Charge-Modulated Associates of Anionic Donors with Cationic π-Acceptors: Crystal Structures of Ternary Synthons Leading to Molecular Wires
Authors of publication	Lu, Jianjiang; Kochi, Jay K.
Journal of publication	Crystal Growth & Design
Year of publication	2009
Journal volume	9
Journal issue	1
Pages of publication	291
a	7.647 ± 0.004 Å
b	12.41 ± 0.006 Å
c	7.692 ± 0.004 Å
α	90°
β	107.294 ± 0.008°
γ	90°
Cell volume	697 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0665
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.13
Weighted residual factors for all reflections included in the refinement	0.1395
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
179625 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/89.	4508948.cif
97034	2014-01-29	cif/ Adding structures of 4508948 via cif-deposit CGI script.	4508948.cif