Crystallography Open Database

Information card for entry 1559985

Preview

Coordinates	1559985.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(NNTBS)Yb(THF)3
Formula	C34 H62 Fe N2 O3 Si2 Yb
Calculated formula	C34 H62 Fe N2 O3 Si2 Yb
SMILES	[Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)N([Yb]1([O]2CCCC2)([O]2CCCC2)[O]2CCCC2)[Si](C)(C)C(C)(C)C)[c]2([cH]5[cH]6[cH]7[cH]82)N1[Si](C)(C)C(C)(C)C
Title of publication	Distinct electronic structures and bonding interactions in inverse-sandwich samarium and ytterbium biphenyl complexes.
Authors of publication	Xiao, Yuyuan; Zhao, Xiao-Kun; Wu, Tianpin; Miller, Jeffrey T.; Hu, Han-Shi; Li, Jun; Huang, Wenliang; Diaconescu, Paula L.
Journal of publication	Chemical science
Year of publication	2020
Journal volume	12
Journal issue	1
Pages of publication	227 - 238
a	13.9723 ± 0.0002 Å
b	15.8539 ± 0.0002 Å
c	16.9858 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	3762.62 ± 0.08 Å³
Cell temperature	180 ± 0.1 K
Ambient diffraction temperature	180 ± 0.1 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0183
Residual factor for significantly intense reflections	0.0175
Weighted residual factors for significantly intense reflections	0.0397
Weighted residual factors for all reflections included in the refinement	0.0399
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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

Version history

Revision	Date	Message	Files
267046 (current)	2021-07-05	cif/ Updating files of 1559984, 1559985, 1559986, 1559987, 1559988, 1559989, 1559990 Original log message: Adding full bibliography for 1559984--1559990.cif.	1559985.cif
260843	2021-01-08	cif/ Adding structures of 1559984, 1559985, 1559986, 1559987, 1559988, 1559989, 1559990 via cif-deposit CGI script.	1559985.cif