Crystallography Open Database

Information card for entry 4115197

Preview

Coordinates	4115197.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H94 O5 Si Ti
Calculated formula	C72 H94 O5 Si Ti
SMILES	[Ti]123(Oc4c5Cc6cc(cc(Cc7cc(cc8Cc9cc(cc(Cc4cc(c5)C(C)(C)C)c9[O]2[Si](Oc78)(C)C)C(C)(C)C)C(C)(C)C)c6O1)C(C)(C)C)OC(C=C3C(C)(C)C)(c1ccc(cc1)C)c1ccc(cc1)C.CCCCC
Title of publication	Mechanistic Insight into Fragmentation Reactions of Titanapinacolate Complexes
Authors of publication	Jesudoss V. Kingston; Oleg V. Ozerov; Sean Parkin; Carolyn P. Brock; Folami T. Ladipo
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	12217 - 12224
a	13.986 ± 0.001 Å
b	11.69 ± 0.001 Å
c	19.815 ± 0.002 Å
α	90°
β	97.94 ± 0.01°
γ	90°
Cell volume	3208.6 ± 0.5 Å³
Cell temperature	173 ± 1 K
Ambient diffraction temperature	173 ± 1 K
Number of distinct elements	5
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.053
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.109
Weighted residual factors for all reflections included in the refinement	0.113
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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
178922 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/51.	4115197.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115197.cif
68636	2012-11-13	cif/ Adding structures of 4115197 via cif-deposit CGI script.	4115197.cif