Crystallography Open Database

Information card for entry 4313920

Preview

Coordinates	4313920.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H132 N4 O16 Si8 Ti4
Calculated formula	C72 H132 N4 O16 Si8 Ti4
SMILES	C[Si](C)(C)N(c1c(cccc1C(C)C)C(C)C)[Si]12O[Ti]3(O[Si]4(N(c5c(cccc5C(C)C)C(C)C)[Si](C)(C)C)O[Ti]5(O[Si](O3)(N(c3c(cccc3C(C)C)C(C)C)[Si](C)(C)C)O[Ti](O[Si](N(c3c(cccc3C(C)C)C(C)C)[Si](C)(C)C)(O[Ti](O1)(O4)OC(C)C)O5)(O2)OC(C)C)OC(C)C)OC(C)C
Title of publication	Reactivity Studies, Structural Characterization, and Thermolysis of Cubic Titanosiloxanes: Precursors to Titanosilicate Materials Which Catalyze Olefin Epoxidation
Authors of publication	Ramaswamy Murugavel; Paul Davis; Vivekanand S. Shete
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	4696 - 4706
a	31.702 Å
b	31.702 Å
c	31.702 Å
α	90°
β	90°
γ	90°
Cell volume	31861 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	220
Hermann-Mauguin space group symbol	I -4 3 d
Hall space group symbol	I -4bd 2c 3
Residual factor for all reflections	0.0919
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.1353
Weighted residual factors for all reflections included in the refinement	0.1622
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
179207 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/39.	4313920.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4313920.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4313920.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4313920.cif
6992	2011-01-13	../uploads/cif-deposit/cod/cif Adding structures of 4313920 via cif-deposit CGI script.	4313920.cif