Crystallography Open Database

Information card for entry 7027347

Preview

Coordinates	7027347.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H27 N P2 S4 Si2
Calculated formula	C17 H27 N P2 S4 Si2
SMILES	S=[P@]1(S[Si](C)(C)C)S[P@@](=S)(N([Si](C)(C)C)C)c2c3c1cccc3ccc2.S=[P@@]1(S[Si](C)(C)C)S[P@](=S)(N([Si](C)(C)C)C)c2c3c1cccc3ccc2
Title of publication	New P‒S‒N containing ring systems. Reaction of 2,4-(naphthalene-1,8-diyl)-1,3,2,4-dithiadiphosphetane 2,4-disulfide with methylbis(trimethylsilyl)amine
Authors of publication	Kilián, Petr; Marek, Jaromír; Marek, Radek; Tousek, Jaromír; Humpa, Otakar; Slawin, Alexandra M. Z.; Touzín, Jirí; Novosad, Josef; Woollins, J. Derek
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	13
Pages of publication	2231
a	7.178 ± 0.002 Å
b	10.502 ± 0.003 Å
c	17.184 ± 0.005 Å
α	105.81 ± 0.02°
β	93.25 ± 0.02°
γ	100.94 ± 0.02°
Cell volume	1215.6 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0537
Residual factor for significantly intense reflections	0.043
Weighted residual factors for all reflections	0.1232
Weighted residual factors for significantly intense reflections	0.114
Goodness-of-fit parameter for all reflections	1.018
Goodness-of-fit parameter for significantly intense reflections	1.034
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
179979 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/73.	7027347.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.	7027347.cif
95301	2014-01-28	cif/ Adding structures of 7027347, 7027348, 7027349 via cif-deposit CGI script.	7027347.cif