Crystallography Open Database

Information card for entry 7708081

Preview

Coordinates	7708081.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H30 Br F2 N4 O2 Y
Calculated formula	C30 H30 Br F2 N4 O2 Y
SMILES	Br[Y]12345[n]6cc(ccc6C[N]1(CC[N]2(Cc1c(ccc(c1)C)O5)Cc1ccc(c[n]31)F)Cc1c(ccc(c1)C)O4)F
Title of publication	Improving the single-molecule magnet properties of two pentagonal bipyramidal Dy<sup>3+</sup> compounds by the introduction of both electron-withdrawing and -donating groups.
Authors of publication	Zhu, Li; Dong, Yubao; Yin, Bing; Ma, Pengtao; Li, Dongfeng
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2021
Journal volume	50
Journal issue	36
Pages of publication	12607 - 12618
a	8.623 ± 0.006 Å
b	18.225 ± 0.013 Å
c	17.923 ± 0.013 Å
α	90°
β	89.931 ± 0.002°
γ	90°
Cell volume	2817 ± 3 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	7
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	0.1716
Residual factor for significantly intense reflections	0.1062
Weighted residual factors for significantly intense reflections	0.2197
Weighted residual factors for all reflections included in the refinement	0.2635
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
269727 (current)	2021-10-06	cif/ Updating files of 7708078, 7708079, 7708080, 7708081 Original log message: Adding full bibliography for 7708078--7708081.cif.	7708081.cif
268129	2021-08-19	cif/ Adding structures of 7708078, 7708079, 7708080, 7708081 via cif-deposit CGI script.	7708081.cif