Crystallography Open Database

Information card for entry 7113530

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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
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.	7113530.cif
209423	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