Crystallography Open Database

Information card for entry 4313970

Preview

Coordinates	4313970.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	compound 4
Formula	C20 H34 Al Br O2
Calculated formula	C20 H34 Al Br O2
SMILES	[Al](Br)(C#CC(C)(C)C)(C#CC(C)(C)C)([O]1CCCC1)[O]1CCCC1
Title of publication	Neutral and Ionic Aluminum, Gallium, and Indium Compounds Carrying Two or Three Terminal Ethynyl Groups
Authors of publication	Marcus Schiefer; N. Dastagiri Reddy; Hans-Jürgen Ahn; Andreas Stasch; Herbert W. Roesky; A. Christine Schlicker; Hans-Georg Schmidt; Mathias Noltemeyer; Denis Vidovic
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	4970 - 4976
a	10.278 ± 0.002 Å
b	12.082 ± 0.002 Å
c	17.997 ± 0.004 Å
α	90°
β	91.59 ± 0.03°
γ	90°
Cell volume	2234 ± 0.8 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 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	0.0998
Residual factor for significantly intense reflections	0.0809
Weighted residual factors for significantly intense reflections	0.2058
Weighted residual factors for all reflections included in the refinement	0.2277
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
179207 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/39.	4313970.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4313970.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4313970.cif
7042	2011-01-13	../uploads/cif-deposit/cod/cif Adding structures of 4313970 via cif-deposit CGI script.	4313970.cif