Crystallography Open Database

Information card for entry 4348457

Preview

Coordinates	4348457.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H84 N2 Pd S12
Calculated formula	C50 H84 N2 Pd S12
SMILES	[Pd]12(SC3SC(SC=3S1)=C1SC3=C(S1)CCC3)SC1SC(SC=1S2)=C1SC2=C(S1)CCC2.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
Title of publication	Antiferromagnetic Ordering in the Single-Component Molecular Conductor [Pd(tmdt)2].
Authors of publication	Ogura, Satomi; Idobata, Yuki; Zhou, Biao; Kobayashi, Akiko; Takagi, Rina; Miyagawa, Kazuya; Kanoda, Kazushi; Kasai, Hidetaka; Nishibori, Eiji; Satoko, Chikatoshi; Delley, Bernard
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	15
Pages of publication	7709 - 7716
a	12.1689 ± 0.0015 Å
b	16.751 ± 0.003 Å
c	17.717 ± 0.003 Å
α	59.216 ± 0.007°
β	70.907 ± 0.01°
γ	75.105 ± 0.01°
Cell volume	2914 ± 0.8 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0538
Weighted residual factors for all reflections included in the refinement	0.0739
Goodness-of-fit parameter for all reflections included in the refinement	1.129
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
232953 (current)	2019-11-23	cif/ Adding structures of 4348457 via cif-deposit CGI script.	4348457.cif