Crystallography Open Database

Information card for entry 4027138

Preview

Coordinates	4027138.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H33 B O2 Si2
Calculated formula	C18 H33 B O2 Si2
SMILES	[Si](C)(C)(C)c1cc(B2OC(C(O2)(C)C)(C)C)ccc1[Si](C)(C)C
Title of publication	Synthesis of Bromo-, Boryl-, and Stannyl-Functionalized 1,2-Bis(trimethylsilyl)benzenes via Diels-Alder or C-H Activation Reactions
Authors of publication	Christian Reus; Nai-Wei Liu; Michael Bolte; Hans-Wolfram Lerner; Matthias Wagner
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	3518 - 3523
a	11.5399 ± 0.0007 Å
b	13.0173 ± 0.0008 Å
c	29.3178 ± 0.0019 Å
α	90°
β	95.778 ± 0.005°
γ	90°
Cell volume	4381.7 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.1259
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.1031
Weighted residual factors for all reflections included in the refinement	0.1231
Goodness-of-fit parameter for all reflections included in the refinement	0.822
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
178450 (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 4/02/71.	4027138.cif
132087	2015-02-19	cif/ (antanas@koala.ibt.lt) Replacing '_chemical_name_systematic' tag values consisting ';' with '?'.	4027138.cif
81206	2013-04-14	cif/ Adding structures of 4027138 via cif-deposit CGI script.	4027138.cif