Crystallography Open Database

Information card for entry 4107261

Preview

Coordinates	4107261.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,4-di-tert.butyl-benzene
Formula	C14 H22
Calculated formula	C14 H22
SMILES	c1(ccc(cc1)C(C)(C)C)C(C)(C)C
Title of publication	Silylium-Arene Adducts: An Experimental and Theoretical Study
Authors of publication	Muhammad Farooq Ibad; Peter Langer; Axel Schulz; Alexander Villinger
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	21016 - 21027
a	6.331 ± 0.0004 Å
b	10.0315 ± 0.0006 Å
c	9.7425 ± 0.0006 Å
α	90°
β	95.923 ± 0.004°
γ	90°
Cell volume	615.44 ± 0.07 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	2
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	0.0746
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.1343
Weighted residual factors for all reflections included in the refinement	0.1439
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
178818 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/72.	4107261.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4107261.cif
54913	2012-04-30	cif/ Adding structures of 4107261 via cif-deposit CGI script.	4107261.cif