Crystallography Open Database

Information card for entry 1513794

Preview

Coordinates	1513794.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H29 F5 Si3
Calculated formula	C21 H29 F5 Si3
SMILES	C1(=C([C@@]2([C@]1(C=C2)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)c1c(c(c(c(c1F)F)F)F)F.C1(=C([C@]2([C@@]1(C=C2)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)c1c(c(c(c(c1F)F)F)F)F
Title of publication	A Diels-Alder super diene breaking benzene into C2H2 and C4H4 units.
Authors of publication	Inagaki, Yusuke; Nakamoto, Masaaki; Sekiguchi, Akira
Journal of publication	Nature communications
Year of publication	2014
Journal volume	5
Pages of publication	3018
a	11.6307 ± 0.0005 Å
b	12.5277 ± 0.0005 Å
c	33.4761 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	4877.7 ± 0.4 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0495
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.119
Weighted residual factors for all reflections included in the refinement	0.1254
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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.	1513794.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 {}'	1513794.cif
106117	2014-03-14	cif/ Adding structures of 1513794 via cif-deposit CGI script.	1513794.cif