Crystallography Open Database

Information card for entry 2240677

Preview

Structure parameters

Chemical name	({4-[(4-Bromophenyl)ethynyl]-3,5-diethylphenyl}ethynyl)triisopropylsilane
Formula	C29 H37 Br Si
Calculated formula	C29 H37 Br Si
SMILES	Brc1ccc(cc1)C#Cc1c(cc(cc1CC)C#C[Si](C(C)C)(C(C)C)C(C)C)CC
Title of publication	Crystal structure of ({4-[(4-bromophenyl)ethynyl]-3,5-diethylphenyl}ethynyl)triisopropylsilane
Authors of publication	Shu, Caiyun; Moxey, Graeme J.; Barlow, Adam; Morshedi, Mahbod
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	5
Pages of publication	o321 - o322
a	14.9043 ± 0.0002 Å
b	8.50185 ± 0.00011 Å
c	22.6111 ± 0.0003 Å
α	90°
β	108.279 ± 0.0016°
γ	90°
Cell volume	2720.57 ± 0.07 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 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	0.0432
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.089
Weighted residual factors for all reflections included in the refinement	0.0934
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181906 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/06	2240677.cif 2240677.hkl
136459	2015-05-13	cif/ hkl/ Adding structures of 2240677 via cif-deposit CGI script.	2240677.cif 2240677.hkl