Crystallography Open Database

Information card for entry 7226687

Preview

Structure parameters

Formula	C31 H40 N2 O8 S17
Calculated formula	C31 H40 N2 O8 S17
SMILES	S1CCSC2=C1SC(S2)=C1SC2=C(S1)SCCS2.S1CCSC2=C1SC(S2)=C1SC2=C(S1)SCCS2.S(=O)(=O)([O-])CN(C)C(=O)C1=CC([N](=O)C1(C)C)(C)C.O.O.O
Title of publication	A strongly polarized organic conductor
Authors of publication	Akutsu, Hiroki; Ishihara, Keita; Yamada, Jun-ichi; Nakatsuji, Shin'ichi; Turner, Scott S.; Nakazawa, Yasuhiro
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	42
Pages of publication	8151
a	11.3672 ± 0.0002 Å
b	8.53265 ± 0.00015 Å
c	45.911 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4453 ± 0.3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0391
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.0765
Weighted residual factors for all reflections included in the refinement	0.0784
Goodness-of-fit parameter for all reflections included in the refinement	1.093
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7226687.cif
188101	2016-11-08	cif/ Updating files of 7226686, 7226687 Original log message: Adding full bibliography for 7226686--7226687.cif.	7226687.cif
186867	2016-10-01	cif/ Adding structures of 7226686, 7226687 via cif-deposit CGI script.	7226687.cif