Crystallography Open Database

Information card for entry 4075912

Preview

Coordinates	4075912.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H38 N Ta
Calculated formula	C25 H38 N Ta
SMILES	[Ta]12345(N(C(C=C5)(C)C)c5c(cccc5C)C)(C)(C)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C
Title of publication	Alkylation, Insertion of Isocyanides, and Intramolecular Rearrangement Processes in Azatantalacyclopentene Complexes. X-ray Crystal Structure of [TaCpMe2(CHCHCMe2NAr-κ2C,N)] (Cp = η5-C5Me5; Ar = 2,6-Me2C6H3)§
Authors of publication	Galakhov, Mikhail V.; Gómez, Manuel; Gómez-Sal, Pilar; Velasco, Patricia
Journal of publication	Organometallics
Year of publication	2005
Journal volume	24
Journal issue	14
Pages of publication	3552
a	8.3124 ± 0.001 Å
b	10.519 ± 0.0007 Å
c	26.0587 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	2278.5 ± 0.4 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0454
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for significantly intense reflections	0.0644
Weighted residual factors for all reflections included in the refinement	0.067
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation probe	x-ray
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
178648 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/59.	4075912.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075912.cif
50741	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4075912 via cif-deposit CGI script.	4075912.cif