Crystallography Open Database

Information card for entry 1506495

Preview

Coordinates	1506495.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H100 B40 Si5
Calculated formula	C48 H100 B40 Si5
SMILES	[Si](CC[Si]([C]1234[C]567([BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[BH]5%1121)c1ccccc1)(C)C)(CC[Si]([C]1234[C]567([BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[BH]5%1121)c1ccccc1)(C)C)(CC[Si]([C]1234[C]567([BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[BH]5%1121)c1ccccc1)(C)C)CC[Si]([C]1234[C]567([BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[BH]5%1121)c1ccccc1)(C)C
Title of publication	Approaches to the preparation of carborane-containing carbosilane compounds.
Authors of publication	Núñez, Rosario; González, Arántzazu; Viñas, Clara; Teixidor, Francesc; Sillanpää, Reijo; Kivekäs, Raikko
Journal of publication	Organic letters
Year of publication	2005
Journal volume	7
Journal issue	2
Pages of publication	231 - 233
a	12.7957 ± 0.0001 Å
b	18.2036 ± 0.0002 Å
c	33.0523 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	7698.8 ± 0.16 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c 21 b
Hall space group symbol	P -2bc -2c
Residual factor for all reflections	0.1062
Residual factor for significantly intense reflections	0.0674
Weighted residual factors for significantly intense reflections	0.1028
Weighted residual factors for all reflections included in the refinement	0.1153
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation probe	x-ray
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506495.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 {}'	1506495.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506495.cif
50365	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506495 via cif-deposit CGI script.	1506495.cif