Crystallography Open Database

Information card for entry 4115947

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Coordinates	4115947.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H45 B Cl3 F24 Fe3 N Si
Calculated formula	C68 H45 B Cl3 F24 Fe3 N Si
SMILES	[Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)[Si]([c]12[cH]3[Fe]49%10%11%12%131([cH]2[cH]4[cH]39)[cH]1[cH]%13[cH]%12[cH]%11[cH]%101)([c]12[Fe]349%10%11%12%13([cH]1[cH]3[cH]4[cH]29)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131)[n+]1ccccc1)[cH]1[cH]5[cH]6[cH]7[cH]81.[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.C(Cl)(Cl)Cl
Title of publication	Ring-Opening Protonolysis of Strained Silicon-Containing Rings: A New Approach to Ions with Silylium Character
Authors of publication	Mark J. MacLachlan; Sara C. Bourke; Alan J. Lough; Ian Manners
Journal of publication	Journal of the American Chemical Society
Year of publication	2000
Journal volume	122
Pages of publication	2126 - 2127
a	14.3274 ± 0.0007 Å
b	14.8789 ± 0.0008 Å
c	17.3698 ± 0.0009 Å
α	75.701 ± 0.003°
β	85.431 ± 0.003°
γ	68.56 ± 0.003°
Cell volume	3339.6 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0893
Residual factor for significantly intense reflections	0.0595
Weighted residual factors for all reflections	0.1623
Weighted residual factors for significantly intense reflections	0.142
Goodness-of-fit parameter for all reflections	1.017
Goodness-of-fit parameter for significantly intense reflections	1.082
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
178930 (current)	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 4/11/59.	4115947.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.	4115947.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115947.cif
70511	2012-12-26	cif/ Adding structures of 4115947 via cif-deposit CGI script.	4115947.cif