Crystallography Open Database

Information card for entry 1545904

Preview

Coordinates	1545904.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H81 Li O2
Calculated formula	C50 H81 Li O2
SMILES	c1(c(cccc1c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)[Li]([O](CC)CC)[O](CC)CC
Title of publication	Synthesis of 2,6-Hexa-tert-butylterphenyl Derivatives, 2,6-(2,4,6-t-Bu3C6H2)2C6H3X, where X = I, Li, OH, SH, N3, or NH2
Authors of publication	Bukhryakov, Konstantin V.; Schrock, Richard R.; Hoveyda, Amir H.; Müller, Peter; Becker, Jonathan
Journal of publication	Organic Letters
Year of publication	2017
a	9.7973 ± 0.0016 Å
b	25.876 ± 0.004 Å
c	18.478 ± 0.003 Å
α	90°
β	93.768 ± 0.003°
γ	90°
Cell volume	4674.3 ± 1.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0941
Residual factor for significantly intense reflections	0.0702
Weighted residual factors for significantly intense reflections	0.1658
Weighted residual factors for all reflections included in the refinement	0.1795
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
195886 (current)	2017-05-02	cif/ Adding structures of 1545904, 1545905 via cif-deposit CGI script.	1545904.cif