Crystallography Open Database

Information card for entry 7204389

7204388 << 7204389 >> 7204390

Preview

Coordinates	7204389.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H29 Cl F12 N8 O4 P2 S16
Calculated formula	C54 H29 Cl F12 N8 O4 P2 S16
SMILES	Clc1ccccc1.S1C=CSC1=C1OC(c2nccnc12)=C1SC=CS1.S1C=CSC1=C1OC(c2nccnc12)=C1SC=CS1.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Structural phase transition in quasi-one-dimensional conductors (BDTFP)2X(PhCl)0.5 (X = PF6 and AsF6) [BDTFP = 5,7-bis(1,3-dithiol-2-ylidene)-5,7-dihydrofuro[3,4-b]pyrazine; PhCl = chlorobenzene]
Authors of publication	Uruichi, M.; Yakushi, K.; Shirahata, T.; Takahashi, K.; Mori, T.; Nakamura, T.
Journal of publication	Journal of Materials Chemistry
Year of publication	2002
Journal volume	12
Journal issue	9
Pages of publication	2696
a	15.159 ± 0.004 Å
b	16.159 ± 0.003 Å
c	13.749 ± 0.002 Å
α	103.585 ± 0.01°
β	99.92 ± 0.02°
γ	78.7 ± 0.02°
Cell volume	3181.9 ± 1.2 Å³
Cell temperature	90 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 significantly intense reflections	0.0513
Weighted residual factors for all reflections included in the refinement	0.0668
Goodness-of-fit parameter for all reflections included in the refinement	1.225
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7204389.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7204389.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7204389.cif
3890	2010-12-07	cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/.	7204389.cif