Crystallography Open Database

Information card for entry 1568785

Preview

Coordinates	1568785.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H49 Cl3 Dy N6 O6 S4 Se20
Calculated formula	C55 H49 Cl3 Dy N6 O6 S4 Se20
SMILES	C(=N[Dy]12(N=C=S)(N=C=S)([O]=N(=O)O1)(N=C=S)ON(=[O]2)=O)=S.C1([Se]C(=C(C)[Se]1)C)=C1[Se]C(=C(C)[Se]1)C.C1([Se]C(=C(C)[Se]1)C)=C1[Se]C(=C(C)[Se]1)C.C1([Se]C(=C(C)[Se]1)C)=C1[Se]C(=C(C)[Se]1)C.C(Cl)(Cl)Cl.C1([Se]C(=C(C)[Se]1)C)=C1[Se]C(=C(C)[Se]1)C.C1([Se]C(=C(C)[Se]1)C)=C1[Se]C(=C(C)[Se]1)C
Title of publication	A New Organic Conductor of Tetramethyltetraselenafulvalene (TMTSF) with a Magnetic Dy(III) Complex
Authors of publication	Wan, Qingyun; Wakizaka, Masanori; Zhang, Haitao; Shen, Yongbing; Funakoshi, Nobuto; Che, Chi-Ming; Takaishi, Shinya; Yamashita, Masahiro
Journal of publication	Magnetochemistry
Year of publication	2023
Journal volume	9
Journal issue	3
Pages of publication	77
a	19.9823 ± 0.0006 Å
b	13.8784 ± 0.0005 Å
c	29.3863 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	8149.5 ± 0.5 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	8
Space group number	36
Hermann-Mauguin space group symbol	C m c 21
Hall space group symbol	C 2c -2
Residual factor for all reflections	0.0655
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for significantly intense reflections	0.087
Weighted residual factors for all reflections included in the refinement	0.0964
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
282352 (current)	2023-04-05	cif/ Adding structures of 1568785 via cif-deposit CGI script.	1568785.cif