Crystallography Open Database

Information card for entry 7251449

Preview

Coordinates	7251449.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H104 N4 O12 S4 Ti2
Calculated formula	C76 H104 N4 O12 S4 Ti2
Title of publication	Anchored Ag+ sites on a thiacalix[4]arene-stabilized Ti-oxo cluster enable efficient CO2-to-CO electroreduction
Authors of publication	Han, Qian; Wang, Xiao-Wei; Zhu, Hong-Yan; Li, Lan-Yan; Yu, Wei-Dong; Liu, Chao
Journal of publication	CrystEngComm
Year of publication	2026
Journal volume	28
Journal issue	4
Pages of publication	806 - 811
a	12.8614 ± 0.0005 Å
b	13.3481 ± 0.0005 Å
c	23.7581 ± 0.0009 Å
α	90°
β	91.259 ± 0.003°
γ	90°
Cell volume	4077.7 ± 0.3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
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	0.1018
Residual factor for significantly intense reflections	0.0915
Weighted residual factors for significantly intense reflections	0.2731
Weighted residual factors for all reflections included in the refinement	0.2852
Goodness-of-fit parameter for all reflections included in the refinement	0.985
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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