Crystallography Open Database

Information card for entry 7113530

Preview

Coordinates	7113530.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H46 N4 O18 S4
Calculated formula	C58 H46 N4 O18 S4
SMILES	c1(ccc2C(=O)c3ccc(S(=O)(=O)[O-])cc3C(=O)c2c1)S(=O)(=O)[O-].[n+]1(ccc(c2cc[n+](cc2)C)cc1)C.[n+]1(ccc(cc1)c1cc[n+](cc1)C)C.Oc1ccc(O)cc1.c1(ccc2C(=O)c3ccc(S(=O)(=O)[O-])cc3C(=O)c2c1)S(=O)(=O)[O-]
Title of publication	Unique crystal structures of donor‒acceptor complexes: crossed arrangement of two charge-transfer columns
Authors of publication	Kidowaki, Masatoshi; Tamaoki, Nobuyuki
Journal of publication	Chemical Communications
Year of publication	2003
Journal issue	2
Pages of publication	290
a	6.866 ± 0.001 Å
b	10.475 ± 0.002 Å
c	18.808 ± 0.004 Å
α	75.84 ± 0.01°
β	84.34 ± 0.01°
γ	86.28 ± 0.01°
Cell volume	1304 ± 0.4 Å³
Cell temperature	296.2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0588
Weighted residual factors for all reflections included in the refinement	0.1742
Goodness-of-fit parameter for all reflections included in the refinement	2.238
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
209423 (current)	2018-08-07	cif/7/ Adding quotes around the values of the _atom_type_scat_source data item in entries 7103916, 7103917, 7103918, 7113529, 7113530, 7113531.	7113530.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7113530.cif
115114	2014-06-02	cif/ Adding structures of 7113529, 7113530, 7113531 via cif-deposit CGI script.	7113530.cif