Crystallography Open Database

Information card for entry 4115690

Preview

Coordinates	4115690.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Common name	tetra(disyl)diarsine
Formula	C28 H76 As2 Si8
Calculated formula	C28 H76 As2 Si8
SMILES	[As]([As](C([Si](C)(C)C)[Si](C)(C)C)C([Si](C)(C)C)[Si](C)(C)C)(C([Si](C)(C)C)[Si](C)(C)C)C([Si](C)(C)C)[Si](C)(C)C
Title of publication	Spontaneous Generation of Stable Pnictinyl Radicals from "Jack-in-the-Box" Dipnictines: A Solid-State, Gas-Phase, and Theoretical Investigation of the Origins of Steric Stabilization1
Authors of publication	Sarah L. Hinchley; Carole A. Morrison; David W. H. Rankin; Charles L. B. Macdonald; Robert J. Wiacek; Andreas Voigt; Alan H. Cowley; Michael F. Lappert; Grete Gundersen; Jason A. C. Clyburne; Philip P. Power
Journal of publication	Journal of the American Chemical Society
Year of publication	2001
Journal volume	123
Pages of publication	9045 - 9053
a	20.348 ± 0.004 Å
b	26.342 ± 0.005 Å
c	37.012 ± 0.007 Å
α	102.11 ± 0.03°
β	104.54 ± 0.03°
γ	102.35 ± 0.03°
Cell volume	18016 ± 8 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0913
Residual factor for significantly intense reflections	0.0531
Weighted residual factors for all reflections	0.1344
Weighted residual factors for significantly intense reflections	0.1213
Goodness-of-fit parameter for all reflections	1.511
Goodness-of-fit parameter for significantly intense reflections	1.713
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4115690.cif
178927	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/56.	4115690.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.	4115690.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 {}'	4115690.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115690.cif
69411	2012-12-14	cif/ Adding structures of 4115690 via cif-deposit CGI script.	4115690.cif