Crystallography Open Database

Information card for entry 1508484

Preview

Coordinates	1508484.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H30 Cl2 F12 P2 S10 Se8
Calculated formula	C40 H30.01 Cl1.99 F12 P2 S10 Se8
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	12.666 ± 0.003 Å
b	14.299 ± 0.004 Å
c	16.289 ± 0.005 Å
α	85.39 ± 0.02°
β	88.219 ± 0.019°
γ	79.788 ± 0.018°
Cell volume	2893.6 ± 1.4 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1263
Residual factor for significantly intense reflections	0.0745
Weighted residual factors for significantly intense reflections	0.2084
Weighted residual factors for all reflections included in the refinement	0.2674
Goodness-of-fit parameter for all reflections included in the refinement	0.974
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508484.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508484.cif
69309	2012-12-08	cif/ Adding structures of 1508482, 1508483, 1508484 via cif-deposit CGI script.	1508484.cif