Crystallography Open Database

Information card for entry 4348455

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Coordinates	4348455.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H12 Pd S12
Calculated formula	C18 H12 Pd S12
SMILES	C1(SC2=C(S[Pd]3(S2)SC2=C(S3)SC(=C3SC4=C(CCC4)S3)S2)S1)=C1SC2=C(CCC2)S1
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	6.3704 ± 0.0006 Å
b	7.3181 ± 0.0007 Å
c	12.0808 ± 0.001 Å
α	90.468 ± 0.006°
β	96.332 ± 0.007°
γ	103.677 ± 0.007°
Cell volume	543.55 ± 0.09 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1095
Residual factor for significantly intense reflections	0.069
Weighted residual factors for significantly intense reflections	0.181
Weighted residual factors for all reflections included in the refinement	0.2165
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.4136 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
232948 (current)	2019-11-23	cif/ Adding structures of 4348455 via cif-deposit CGI script.	4348455.cif