Crystallography Open Database

Information card for entry 4068547

Preview

Coordinates	4068547.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C50 H150 O7 Si26 Ti2
Calculated formula	C50 H150 O7 Si26 Ti2
SMILES	C[Si]([Si](C)([Si@]1(O[Ti]23O[Si@]([Si]1(C)[Si@](C)(O[Ti]1(O2)O[Si@](C)([Si](C)([Si](C)(C)C)[Si](C)(C)C)[Si](C)([Si@@](O3)(C)[Si](C)([Si](C)(C)C)[Si](C)(C)C)[Si@@](O1)(C)[Si](C)([Si](C)(C)C)[Si](C)(C)C)[Si](C)([Si](C)(C)C)[Si](C)(C)C)(C)[Si]([Si](C)(C)C)(C)[Si](C)(C)C)C)[Si](C)(C)C)(C)C.C[Si]([Si](C)([Si@@]1(O[Ti]23O[Si@@]([Si]1(C)[Si@@](C)(O[Ti]1(O2)O[Si@@](C)([Si](C)([Si](C)(C)C)[Si](C)(C)C)[Si](C)([Si@](O3)(C)[Si](C)([Si](C)(C)C)[Si](C)(C)C)[Si@](O1)(C)[Si](C)([Si](C)(C)C)[Si](C)(C)C)[Si](C)([Si](C)(C)C)[Si](C)(C)C)(C)[Si]([Si](C)(C)C)(C)[Si](C)(C)C)C)[Si](C)(C)C)(C)C
Title of publication	Synthesis and Structures of Titanium and Zirconium Trisiloxides
Authors of publication	Krempner, Clemens; Jäger-Fiedler, Ulrike; Köckerling, Martin; Reinke, Helmut
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	1
Pages of publication	382
a	30.47 ± 0.02 Å
b	25 ± 0.01 Å
c	16.228 ± 0.009 Å
α	90°
β	117.6 ± 0.05°
γ	90°
Cell volume	10955 ± 12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1315
Residual factor for significantly intense reflections	0.0653
Weighted residual factors for significantly intense reflections	0.1475
Weighted residual factors for all reflections included in the refinement	0.1761
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
301829 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure.	4068547.cif
178575	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/85.	4068547.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068547.cif
39860	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068547 via cif-deposit CGI script.	4068547.cif