Crystallography Open Database

Information card for entry 1508483

Preview

Coordinates	1508483.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H12.5 Cl0.5 F6 O P S4 Se4
Calculated formula	C17 H12.5 Cl0.5 F6 O P S4 Se4
SMILES	[Se]1C2SC(SC=2[Se]C1=C1[Se]C(=C([Se]1)SC)SC)=C1C=COC=C1.[P](F)(F)(F)(F)(F)[F-].Clc1ccccc1
Title of publication	Synthesis, Structures and Properties of Molecular Conductors Based on Bis-Fused Donors Composed of (Thio)Pyran-4-ylidene-1,3-dithiole and Tetraselenafulvalene
Authors of publication	Ishidzu, Ken-ichi; Ashizawa, Minoru; Watanabe, Masaki; Shirahata, Takashi; Misaki, Yohji
Journal of publication	Crystals
Year of publication	2012
Journal volume	2
Journal issue	3
Pages of publication	1092 - 1107
a	7.917 ± 0.003 Å
b	10.582 ± 0.003 Å
c	15.979 ± 0.005 Å
α	76.666 ± 0.016°
β	89.916 ± 0.017°
γ	89.124 ± 0.019°
Cell volume	1302.4 ± 0.7 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.128
Residual factor for significantly intense reflections	0.0786
Weighted residual factors for significantly intense reflections	0.2454
Weighted residual factors for all reflections included in the refinement	0.2846
Goodness-of-fit parameter for all reflections included in the refinement	0.964
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1508483.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508483.cif
69309	2012-12-08	cif/ Adding structures of 1508482, 1508483, 1508484 via cif-deposit CGI script.	1508483.cif