Crystallography Open Database

Information card for entry 7103735

Preview

Coordinates	7103735.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C81 H87 B F20 N4 O Ti
Calculated formula	C81 H87 B F20 N4 O Ti
SMILES	[Ti]1([N](=C(C=C(N1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)(Nc1c(cccc1C(C)C)C(C)C)Nc1c(cccc1C(C)C)C(C)C.[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.CCOCC
Title of publication	Snapshots of an oxidatively induced alpha-hydrogen abstraction reaction to prepare a terminal and four-coordinate titanium imide
Authors of publication	Daniel Mindiola; Falguni Basuli; John C. Huffman
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2003
a	13.8639 ± 0.0006 Å
b	39.2661 ± 0.0016 Å
c	13.9675 ± 0.0006 Å
α	90°
β	93.27 ± 0.001°
γ	90°
Cell volume	7591.3 ± 0.6 Å³
Cell temperature	136 ± 2 K
Ambient diffraction temperature	136 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1144
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.0883
Weighted residual factors for all reflections included in the refinement	0.1116
Goodness-of-fit parameter for all reflections included in the refinement	0.962
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
180140 (current)	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 7/10/37.	7103735.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7103735.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7103735.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7103735.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.	7103735.cif
823	2009-09-25	cif/ Depositing information from the Chem-Comm-2003_01-17 and J-Org-Chem-2007_13-20 publications.	7103735.cif