Crystallography Open Database

Information card for entry 4327835

Preview

Coordinates	4327835.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	VOTTDPz
Chemical name	vanadyl tetrakisthiadiazoleporphyrazine
Formula	C16 N16 O S4 V
Calculated formula	C16 N16 O S4 V
SMILES	[V]123([N]4=C5N=C6[N]2=C(N=C2[N]3=C(c3nsnc23)N=C2[N]1=C(N=C4c1nsnc51)c1nsnc21)c1nsnc61)=O
Title of publication	Crystal Structure, Spin Polarization, Solid-State Electrochemistry, and High n-Type Carrier Mobility of a Paramagnetic Semiconductor: Vanadyl Tetrakis(thiadiazole)porphyrazine
Authors of publication	Yasuhito Miyoshi; Kouji Takahashi; Takuya Fujimoto; Hirofumi Yoshikawa; Michio M. Matsushita; Yukio Ouchi; Mikael Kepenekian; Vincent Robert; Maria Pia Donzello; Claudio Ercolani; Kunio Awaga
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	456 - 462
a	7.0675 ± 0.0015 Å
b	22.183 ± 0.005 Å
c	24.77 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	3883.4 ± 1.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0538
Residual factor for significantly intense reflections	0.0488
Weighted residual factors for significantly intense reflections	0.1156
Weighted residual factors for all reflections included in the refinement	0.1194
Goodness-of-fit parameter for all reflections included in the refinement	1.155
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
179381 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/78.	4327835.cif
76757	2013-03-21	cif/ Adding structures of 4327835 via cif-deposit CGI script.	4327835.cif