Crystallography Open Database

Information card for entry 7226686

Preview

Coordinates	7226686.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H38 N2 O5 P S
Calculated formula	C35 H38 N2 O5 P S
SMILES	S(=O)(=O)([O-])CN(C)C(=O)C1=CC([N](=O)C1(C)C)(C)C.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
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	10.3907 ± 0.0002 Å
b	11.7359 ± 0.0003 Å
c	14.0932 ± 0.0003 Å
α	68.809 ± 0.005°
β	86.046 ± 0.006°
γ	86.623 ± 0.006°
Cell volume	1597.49 ± 0.08 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0401
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.0875
Weighted residual factors for all reflections included in the refinement	0.092
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
188101 (current)	2016-11-08	cif/ Updating files of 7226686, 7226687 Original log message: Adding full bibliography for 7226686--7226687.cif.	7226686.cif
186867	2016-10-01	cif/ Adding structures of 7226686, 7226687 via cif-deposit CGI script.	7226686.cif