Crystallography Open Database

Information card for entry 4087512

Preview

Coordinates	4087512.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H47 B11 Cl11 P2 Ta
Calculated formula	C28 H47 B11 Cl11 P2 Ta
SMILES	[Ta]12345(=Cc6ccccc6)([P](C)(C)C)([P](C5)(C)C)[c]5([c]4([c]3([c]2([c]15C)C)C)C)C.Cl[B]1234[C]567(CCCC)[B]891(Cl)[B]1%105(Cl)[B]5%116(Cl)[B]627(Cl)[B]27%11(Cl)[B]%11%105(Cl)[B]591(Cl)[B]138(Cl)[B]462(Cl)[B]7%1151Cl
Title of publication	Cycloaddition and C‒H Activation Reactions of a Tantalum Alkylidyne
Authors of publication	Ramírez-Contreras, Rodrigo; Bhuvanesh, Nattamai; Ozerov, Oleg V.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	7
Pages of publication	1143
a	34.205 ± 0.002 Å
b	8.6565 ± 0.0006 Å
c	31.071 ± 0.002 Å
α	90°
β	94.831 ± 0.001°
γ	90°
Cell volume	9167.3 ± 1 Å³
Cell temperature	110.15 K
Ambient diffraction temperature	110.15 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0259
Residual factor for significantly intense reflections	0.0221
Weighted residual factors for significantly intense reflections	0.0472
Weighted residual factors for all reflections included in the refinement	0.0486
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
236828 (current)	2019-11-24	cif/ Adding structures of 4087512, 4087513 via cif-deposit CGI script.	4087512.cif