Crystallography Open Database

Information card for entry 1552435

Preview

Coordinates	1552435.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Al3 Ca0.656 Pd2 Yb0.344
Calculated formula	Al3 Ca0.656333 Pd2 Yb0.343667
Title of publication	Trapping an unprecedented Ti3C3 unit into the icosahedral C80 fullerene: A crystallographic survey
Authors of publication	Yu, Pengyuan; Shen, Wangqiang; Bao, Lipiao; Pan, Changwang; Slanina, Zdenek; Lu, Xing
Journal of publication	Chemical Science
Year of publication	2019
a	9.3321 ± 0.0007 Å
b	9.3321 ± 0.0007 Å
c	4.2276 ± 0.0003 Å
α	90°
β	90°
γ	120°
Cell volume	318.85 ± 0.04 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	4
Space group number	191
Hermann-Mauguin space group symbol	P 6/m m m
Hall space group symbol	-P 6 2
Residual factor for all reflections	0.0127
Residual factor for significantly intense reflections	0.0096
Weighted residual factors for significantly intense reflections	0.0221
Weighted residual factors for all reflections included in the refinement	0.0234
Goodness-of-fit parameter for significantly intense reflections	0.91
Goodness-of-fit parameter for all reflections included in the refinement	0.9
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

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