Crystallography Open Database

Information card for entry 4350789

Preview

Coordinates	4350789.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(μ3-Hydroxo)-(μ2-hydroxo)-tris(μ2-4-(phe?xy)phenylboronato) -bis(μ2-oxo)-tris(η5-pentamethyl-cyclopentadienyl)-tri-tantalum acetone solvate
Formula	C69 H80 B3 O14 Ta3
Calculated formula	C99 H123 B3 O15 Ta3
SMILES	[Ta]12345678(OB(O[Ta]9%10%11%12%13%14(OB(O[Ta]%15%16%17%18(OB(O1)c1ccc(Oc%19ccccc%19)cc1)(O%10)(O3)([O]4%11)[c]1([c]%15([c]%16([c]%18([c]%171C)C)C)C)C)c1ccc(Oc3ccccc3)cc1)(O2)[c]1([c]%12([c]%13([c]%14([c]91C)C)C)C)C)c1ccc(Oc2ccccc2)cc1)[c]1([c]5([c]7([c]8([c]61C)C)C)C)C.O=C(C)C
Title of publication	On the Interaction of Acetone with Electrophilic Metallocavitands Having Extended Cavities
Authors of publication	Christian N. Garon; Maxime Daigle; Isabelle Levesque; Philippe Dufour; Hassan Iden; Christian Tessier; Thierry Maris; Jean-François Morin; Frédéric-Georges Fontaine
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	10384 - 10393
a	12.3989 ± 0.0012 Å
b	12.527 ± 0.0012 Å
c	22.486 ± 0.002 Å
α	78.317 ± 0.001°
β	76.609 ± 0.001°
γ	77.798 ± 0.001°
Cell volume	3277.3 ± 0.5 Å³
Ambient diffraction temperature	200 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0303
Weighted residual factors for significantly intense reflections	0.0303
Diffraction radiation probe	x-ray
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
260385 (current)	2021-01-03	cif/ Adding structures of 4350789 via cif-deposit CGI script.	4350789.cif