Crystallography Open Database

Information card for entry 4027380

Preview

Coordinates	4027380.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	tert-Butyl-[3-(1,1-diphenyl-prop-2-ynyl)-phenoxy]-diphenyl-silane
Formula	C37 H34 O Si
Calculated formula	C37 H34 O Si
SMILES	c1c(cccc1C(C#C)(c1ccccc1)c1ccccc1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
Title of publication	Synthesis and Evaluation of Molecular Rotors with Large and Bulky tert-Butyldiphenylsilyloxy-Substituted Trityl Stators
Authors of publication	Rafael Arcos-Ramos; Braulio Rodríguez-Molina; Margarita Romero; J. Manuel Méndez-Stivalet; María Eugenia Ochoa; Pedro I. Ramírez-Montes; Rosa Santillan; Miguel A. Garcia-Garibay; Norberto Farfán
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	6887 - 6894
a	14.2314 ± 0.0012 Å
b	12.007 ± 0.0011 Å
c	17.6949 ± 0.0018 Å
α	90°
β	95.164 ± 0.005°
γ	90°
Cell volume	3011.4 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.2523
Residual factor for significantly intense reflections	0.0832
Weighted residual factors for significantly intense reflections	0.1394
Weighted residual factors for all reflections included in the refinement	0.1857
Goodness-of-fit parameter for all reflections included in the refinement	0.977
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
178452 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/73.	4027380.cif
81462	2013-04-15	cif/ Adding structures of 4027380 via cif-deposit CGI script.	4027380.cif