Crystallography Open Database

Information card for entry 4308492

Preview

Coordinates	4308492.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C93 H129 N9 Na3 Nd O18 S12
Calculated formula	C93 H129 N9 Na3 Nd O18 S12
SMILES	[Nd]123(SC4=C(S1)SCCS4)(SC1SCCSC=1S2)(SC1=C(S3)SCCS1)[n]1ccccc1.[Na]1234([n]5ccccc5)([n]5ccccc5)[O]5CCOCC[O]1CC[O]2CC[O]3CC[O]4CC5.[Na]12345([n]6ccccc6)([n]6ccccc6)[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6.[Na]12345([n]6ccccc6)[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6.n1ccccc1.n1ccccc1.n1ccccc1
Title of publication	Tris(dithiolene) Complexes of Neodymium and Cerium: Mononuclear Species, Chains, and Honeycomb Networks
Authors of publication	Mathieu Roger; Thérèse Arliguie; Pierre Thuéry; Marc Fourmigué; Michel Ephritikhine
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	584 - 593
a	13.8785 ± 0.0013 Å
b	24.3573 ± 0.0013 Å
c	16.9363 ± 0.0017 Å
α	90°
β	110.288 ± 0.004°
γ	90°
Cell volume	5370 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1283
Residual factor for significantly intense reflections	0.0687
Weighted residual factors for significantly intense reflections	0.1422
Weighted residual factors for all reflections included in the refinement	0.1703
Goodness-of-fit parameter for all reflections included in the refinement	0.973
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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