Crystallography Open Database

Information card for entry 4349459

Preview

Coordinates	4349459.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H16 B Er
Calculated formula	C14 H16 B Er
SMILES	[Er]123456789%10%11([CH]%12=[CH]1[CH]2=[CH]3[CH]4=[CH]5[CH]6=[CH]7%12)[CH]1C8[CH]9=[CH]%10B([CH]=1%11)C
Title of publication	(Boratabenzene)(cyclooctatetraenyl) lanthanide complexes: a new type of organometallic single-ion magnet
Authors of publication	Meng, Yin-Shan; Wang, Chun-Hong; Zhang, Yi-Quan; Leng, Xue-Bing; Wang, Bing-Wu; Chen, Yao-Feng; Gao, Song
Journal of publication	Inorganic Chemistry Frontiers
Year of publication	2016
Journal volume	3
Journal issue	6
Pages of publication	828
a	12.4425 ± 0.0017 Å
b	8.8385 ± 0.0012 Å
c	11.5467 ± 0.0016 Å
α	90°
β	98.198 ± 0.002°
γ	90°
Cell volume	1256.8 ± 0.3 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0231
Residual factor for significantly intense reflections	0.0195
Weighted residual factors for significantly intense reflections	0.0482
Weighted residual factors for all reflections included in the refinement	0.0497
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
234793 (current)	2019-11-23	cif/ Adding structures of 4349458, 4349459, 4349460, 4349461, 4349462, 4349463, 4349464 via cif-deposit CGI script.	4349459.cif