Crystallography Open Database

Information card for entry 4063281

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Coordinates	4063281.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H59 Al Cl2 N4 Ti3
Calculated formula	C38 H59 Al Cl2 N4 Ti3
SMILES	C[Al]([NH]1[Ti]2345678([c]9([c]2([c]3([c]4([c]59C)C)C)C)C)N2[Ti]3459%107([c]7([c]3([c]4([c]5([c]97C)C)C)C)C)(N6)N[Ti]3456182%10[c]1([c]3([c]4([c]5([c]61C)C)C)C)C)(Cl)Cl.c1(ccccc1)C
Title of publication	Group 13 and 14 Alkyl Derivatives of the Imido-Nitrido Metalloligand [{Ti(η5-C5Me5)(μ-NH)}3(μ3-N)]
Authors of publication	María García-Castro; Avelino Martín; Miguel Mena; Carlos Yélamos
Journal of publication	Organometallics
Year of publication	2007
Journal volume	26
Pages of publication	408 - 416
a	18.467 ± 0.005 Å
b	11.32 ± 0.005 Å
c	20.25 ± 0.005 Å
α	90 ± 0.005°
β	103.73 ± 0.005°
γ	90 ± 0.005°
Cell volume	4112 ± 2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
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	0.0759
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.1086
Weighted residual factors for all reflections included in the refinement	0.1241
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178527 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/32.	4063281.cif
120119	2014-07-12	Adding DOIs for range 4/06 structures	4063281.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4063281.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.	4063281.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	4063281.cif
38	2008-01-28	Adding CIF files from the xyz-extraction/deposit/deposition-2008.01.28/cif/ directory. (Chemistry_Letters-2005-issues10-12 and Organometallics-2006-2007-issue2 )	4063281.cif