Crystallography Open Database

Information card for entry 4115689

Preview

Coordinates	4115689.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Common name	tetra(disyl)diphosphine
Formula	C28 H76 P2 Si8
Calculated formula	C28 H76 P2 Si8
SMILES	P(P(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	18.341 ± 0.002 Å
b	13.424 ± 0.001 Å
c	19.033 ± 0.002 Å
α	90°
β	110.65 ± 0.01°
γ	90°
Cell volume	4385 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.0435
Residual factor for significantly intense reflections	0.036
Weighted residual factors for all reflections	0.1025
Weighted residual factors for significantly intense reflections	0.0958
Goodness-of-fit parameter for all reflections	1.089
Goodness-of-fit parameter for significantly intense reflections	1.109
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.	4115689.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.	4115689.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.	4115689.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 {}'	4115689.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115689.cif
69410	2012-12-14	cif/ Adding structures of 4115689 via cif-deposit CGI script.	4115689.cif