Crystallography Open Database

Information card for entry 4071493

Preview

Coordinates	4071493.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H49 Al Si4
Calculated formula	C20 H49 Al Si4
SMILES	[Al](C([Si](C)(C)C)[Si](C)(C)C)(C([Si](C)(C)C)[Si](C)(C)C)/C=C/C(C)(C)C
Title of publication	Reactions of Terminal Alkynes with a Bulky Dialkylaluminum Hydride: Hydroalumination versus Deprotonation
Authors of publication	Uhl, Werner; Er, Elif; Hepp, Alexander; Kösters, Jutta; Grunenberg, Jörg
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	14
Pages of publication	3346
a	10.0479 ± 0.0002 Å
b	12.8181 ± 0.0002 Å
c	23.5244 ± 0.0004 Å
α	90°
β	101.95 ± 0.001°
γ	90°
Cell volume	2964.16 ± 0.09 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 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	0.0534
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.1242
Weighted residual factors for all reflections included in the refinement	0.1309
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
198633 (current)	2017-07-11	cod/ (melanie@ameba.ibt.lt) Correcting the '_refine_ls_hydrogen_treatment' data item 'constr' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i \| cif_filter --no-exclude-publication-details -h $i \| sponge $i A total of 700 files were changed.	4071493.cif
178603	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/14.	4071493.cif
132589	2015-03-02	cif/ (antanas@koala.ibt.lt) Multiple CIFs contained incorrect '_refined_diff_density_rms' tag values, consisting of the actual numerical values and a trailing substrings that were accidentaly concatinated to the end of the values. The values were malformed upon deposition due to incorrect comment markup (comments were not prefixed with a '#' symbol). The folllowing command was carried to remove the trailing substrings: find . -name .cif \| xargs perl -0777 -i -pe "s/_refine_diff_density_rms\s\'(\d\.\d)\s.*/_refine_diff_density_rms \1/" After the modifications 'cif_filter' script was used on all affected CIFs and changed values were inspected manually to avoid introduction of new errors (the trailling string might not be an artifact, but a misplaced e.s.d. value or a measurement unit symbol that implies the need of numerical value conversion).	4071493.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4071493.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4071493.cif
43866	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4071492, 4071493, 4071494, 4071495 via cif-deposit CGI script.	4071493.cif