Crystallography Open Database

Information card for entry 4115567

Preview

Coordinates	4115567.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Ti4_BHMPC_ETOH
Formula	C66 H86 O26 Ti4
Calculated formula	C66 H54 O26 Ti4
Title of publication	Molecular Recognition of Titanium(IV) Alkoxides by 2,6-Bis(hydroxymethyl)-p-cresol in the Crystal Engineering of Hybrid Organic-Inorganic Networks
Authors of publication	Adel Rammal; Frédéric Brisach; Marc Henry
Journal of publication	Journal of the American Chemical Society
Year of publication	2001
Journal volume	123
Pages of publication	5612 - 5613
a	11.1076 ± 0.0009 Å
b	11.871 ± 0.002 Å
c	14.655 ± 0.002 Å
α	80.769 ± 0.005°
β	70.036 ± 0.005°
γ	77.303 ± 0.005°
Cell volume	1764.2 ± 0.4 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.193
Residual factor for significantly intense reflections	0.082
Weighted residual factors for all reflections	0.515
Weighted residual factors for all reflections included in the refinement	0.104
Goodness-of-fit parameter for all reflections	6.92
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	Mo-Kα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178926 (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 4/11/55.	4115567.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115567.cif
69159	2012-12-03	cif/ Adding structures of 4115567 via cif-deposit CGI script.	4115567.cif