Crystallography Open Database

Information card for entry 4088767

Preview

Coordinates	4088767.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H64 Cl10 Ta4
Calculated formula	C58 H64 Cl10 Ta4
SMILES	C1([C]2([Ta]345([C]=1([C@@H](C)C(=C3c1ccccc1)c1ccccc1)[Ta]1([Cl]4)([C]=25CC)(Cl)[Cl][Ta]23([C]4(=[C]5(C(=[C]62[C@H](C)C(=C(c2ccccc2)[Ta]456([Cl]3)(Cl)Cl)c2ccccc2)CC)CC)CC)(Cl)[Cl]1)(Cl)Cl)CC)CC.c1ccccc1
Title of publication	Synthesis and Reactions of Ditantalum—Allyl Complexes Derived from Intramolecular C‒H Bond Activation of the Methylene of the Ethyl Group Bound to Ditantallacyclopentadiene
Authors of publication	Yamamoto, Keishi; Nagae, Haruki; Tsurugi, Hayato; Mashima, Kazushi
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	14
Pages of publication	2384
a	9.4688 ± 0.0009 Å
b	12.3457 ± 0.0012 Å
c	12.8125 ± 0.0012 Å
α	92.462 ± 0.004°
β	95.7 ± 0.003°
γ	93.168 ± 0.003°
Cell volume	1486.3 ± 0.2 Å³
Cell temperature	113 K
Ambient diffraction temperature	113 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0139
Residual factor for significantly intense reflections	0.0128
Weighted residual factors for significantly intense reflections	0.0303
Weighted residual factors for all reflections included in the refinement	0.0306
Goodness-of-fit parameter for all reflections included in the refinement	1.094
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
237812 (current)	2019-11-24	cif/ Adding structures of 4088766, 4088767, 4088768, 4088769 via cif-deposit CGI script.	4088767.cif