Crystallography Open Database

Information card for entry 1556547

Preview

Coordinates	1556547.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1,3,5,7,9,11-hexacyclopentyltetracyclo(5.5.1.1^3,11^.1^5,9^)hexasiloxane
Chemical name	1,3,5,7,9,11-hexacyclopentyltetracyclo(5.5.1.1^3,11^.1^5,9^)hexasiloxane
Formula	C30 H54 O9 Si6
Calculated formula	C30 H54 O9 Si6
SMILES	O1[Si]2(O[Si]3(O[Si]1(C1CCCC1)O[Si]1(O[Si](O2)(O[Si](O3)(O1)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1)C1CCCC1
Title of publication	Preparation and Molecular Structure of a Cyclopentyl-Substituted Cage Hexasilsesquioxane T6 (T = cyclopentyl-SiO1.5) Starting from the Corresponding Silanetriol
Authors of publication	Kahr, J.; Belaj, F.; Pietschnig, R.
Journal of publication	Inorganics
Year of publication	2017
Journal volume	5
Pages of publication	66
a	16.2855 ± 0.0008 Å
b	22.346 ± 0.0011 Å
c	19.6563 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	7153.2 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	68
Hermann-Mauguin space group symbol	C c c a :2
Hall space group symbol	-C 2a 2ac
Residual factor for all reflections	0.0533
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.0994
Weighted residual factors for all reflections included in the refinement	0.1049
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
245046 (current)	2019-12-13	cif/ Adding structures of 1556545, 1556546, 1556547 via cif-deposit CGI script.	1556547.cif