Crystallography Open Database

Information card for entry 4088568

Preview

Coordinates	4088568.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H40 Cl4 N2 O2.5 Ta2
Calculated formula	C23 H40 Cl4 N2 O2.5 Ta2
SMILES	[Ta]12([O](C)[Ta]345(Cl)(Cl)(OC)[C]2(=[C]4([C]5(=[C]13CC)CC)CC)CC)(Cl)(Cl)[n]1ccc(N(C)C)cc1.O1CCCC1
Title of publication	Alkyne-Induced Facile C‒C Bond Formation of Two η2-Alkynes on Dinuclear Tantalum Bis(alkyne) Complexes To Give Dinuclear Tantalacyclopentadienes
Authors of publication	Yamamoto, Keishi; Tsurugi, Hayato; Mashima, Kazushi
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	10
Pages of publication	1573
a	17.7796 ± 0.0012 Å
b	10.0943 ± 0.0006 Å
c	32.778 ± 0.002 Å
α	90°
β	97.11 ± 0.003°
γ	90°
Cell volume	5837.5 ± 0.6 Å³
Cell temperature	113 K
Ambient diffraction temperature	113 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0944
Residual factor for significantly intense reflections	0.072
Weighted residual factors for significantly intense reflections	0.1492
Weighted residual factors for all reflections included in the refinement	0.1646
Goodness-of-fit parameter for all reflections included in the refinement	1.174
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
253039 (current)	2020-06-09	Fixing Z values and formulae	4088568.cif
237667	2019-11-24	cif/ Adding structures of 4088566, 4088567, 4088568, 4088569 via cif-deposit CGI script.	4088568.cif