Crystallography Open Database

Information card for entry 7110504

Preview

Coordinates	7110504.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,2,3-Tri-tert.butyl-1,3-2,4-diazaphosphaaluminetidine- trimethylamino-donor
Formula	C15 H37 Al N3 P
Calculated formula	C15 H37 Al N3 P
SMILES	P1(N(C(C)(C)C)[AlH](N1C(C)(C)C)[N](C)(C)C)C(C)(C)C
Title of publication	Synthesis and X-ray structure of the first 1,3,2,4-diazaphosphaaluminetidine
Authors of publication	Schulz, Stephan; Bauer, Tillmann; Nieger, Martin
Journal of publication	Chemical Communications
Year of publication	1999
Journal issue	10
Pages of publication	879
a	12.8335 ± 0.0004 Å
b	16.7315 ± 0.0005 Å
c	18.65 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	4004.6 ± 0.2 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0746
Residual factor for significantly intense reflections	0.05
Weighted residual factors for significantly intense reflections	0.1457
Weighted residual factors for all reflections included in the refinement	0.1535
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
180219 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/05.	7110504.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	7110504.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	7110504.cif
95286	2014-01-28	cif/ Adding structures of 7110504 via cif-deposit CGI script.	7110504.cif