Crystallography Open Database

Information card for entry 7113609

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Coordinates	7113609.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,4,7,7-tetrakis[di-tert-butyl(methyl)silyl]-2,5-Diphenyl- 1,4,7-trisilabicyclo[2.2.1]hepta-2,5-diene
Formula	C58 H110 Si7
Calculated formula	C58 H110 Si7
SMILES	[Si@]12([Si]([Si@@]([Si](C)(C(C)(C)C)C(C)(C)C)(C=C1c1ccccc1)C(=C2)c1ccccc1)([Si](C)(C(C)(C)C)C(C)(C)C)[Si](C)(C(C)(C)C)C(C)(C)C)[Si](C)(C(C)(C)C)C(C)(C)C.CCCCCC.[Si@@]12([Si]([Si@]([Si](C)(C(C)(C)C)C(C)(C)C)(C=C1c1ccccc1)C(=C2)c1ccccc1)([Si](C)(C(C)(C)C)C(C)(C)C)[Si](C)(C(C)(C)C)C(C)(C)C)[Si](C)(C(C)(C)C)C(C)(C)C.CCCCCC
Title of publication	Photochemical isomerization of 1,2,5-trisilabicyclo[3.2.0]hepta-3,6-diene to 1,4,7-trisilabicyclo[2.2.1]hepta-2,5-diene
Authors of publication	Matsuno, Tadahiro; Ichinohe, Masaaki; Sekiguchi, Akira
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	10
Pages of publication	1200 - 1201
a	13.626 ± 0.0003 Å
b	35.756 ± 0.0012 Å
c	13.702 ± 0.0005 Å
α	90°
β	110.604 ± 0.002°
γ	90°
Cell volume	6248.8 ± 0.3 Å³
Cell temperature	120 ± 0 K
Ambient diffraction temperature	120 ± 0 K
Number of distinct elements	3
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	0.0801
Residual factor for significantly intense reflections	0.0562
Weighted residual factors for significantly intense reflections	0.1412
Weighted residual factors for all reflections included in the refinement	0.1568
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Duplicate of	7103649
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
210664 (current)	2018-09-09	cif/7/ Updating bibliography in entries 7103649, 7113609. Marking entry 7113609 as a duplicate of entry 7103649.	7113609.cif
180250	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/36.	7113609.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 {}'	7113609.cif
115160	2014-06-02	cif/ Adding structures of 7113609 via cif-deposit CGI script.	7113609.cif