Crystallography Open Database

Information card for entry 7104077

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Coordinates	7104077.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H85 Cl2 O6 Ti
Calculated formula	C72 H85 Cl2 O6 Ti
Title of publication	Selective synthesis of conformationally restricted mono-cyclopentadienyl titanium(IV) complexes of p-tBu-calix[6]arene
Authors of publication	Robert Norman Lamb; Donald C. Craig; Antonella J. Petrella; Colin L. Raston; Nicholas K. Roberts
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2003
a	13.871 ± 0.008 Å
b	16.411 ± 0.009 Å
c	16.474 ± 0.009 Å
α	81.76 ± 0.01°
β	69.15 ± 0.01°
γ	89.29 ± 0.01°
Cell volume	3465 ± 3 Å³
Cell temperature	273 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.116
Weighted residual factors for all reflections included in the refinement	0.18
Goodness-of-fit parameter for all reflections included in the refinement	2.04
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
213973 (current)	2019-03-05	cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries.	7104077.cif
180143	2016-03-26	cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/40.	7104077.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7104077.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7104077.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	7104077.cif
823	2009-09-25	cif/ Depositing information from the Chem-Comm-2003_01-17 and J-Org-Chem-2007_13-20 publications.	7104077.cif