Crystallography Open Database

Information card for entry 4087240

Preview

Coordinates	4087240.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H40 N2 S
Calculated formula	C30 H40 N2 S
SMILES	c1(=S)cc(cc(C)n1c1c(cccc1C(C)C)C(C)C)Nc1c(cccc1C(C)C)C(C)C
Title of publication	Reactivity of Homoleptic Dianionic β-Diketiminato-Supported Yttrium Complexes toward CS2: Construction of Neutral or Anionic Dihydropyridinethione
Authors of publication	Zhang, Yin; Zhang, Jie; Hong, Qianquan; Weng, Linhong; Zhou, Xigeng
Journal of publication	Organometallics
Year of publication	2017
a	15.054 ± 0.01 Å
b	9.028 ± 0.006 Å
c	20.224 ± 0.014 Å
α	90°
β	91.151 ± 0.011°
γ	90°
Cell volume	2748 ± 3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2649
Residual factor for significantly intense reflections	0.1298
Weighted residual factors for significantly intense reflections	0.2756
Weighted residual factors for all reflections included in the refinement	0.3479
Goodness-of-fit parameter for all reflections included in the refinement	1.085
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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