Crystallography Open Database

Information card for entry 4130951

Preview

Coordinates	4130951.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H55 Cl Cr O3 Si2 Ti
Calculated formula	C39 H55 Cl Cr O3 Si2 Ti
SMILES	[c]12([c]3([c]4([c]5([c]1(C)[Ti]16782345([c]2([c]8([c]7([c]6([c]12C)C)C)C)[Si](C)(C)C)(Cl)[O]#C[Cr]1234(C#[O])(C#[O])[cH]5[cH]4[cH]3[cH]2[cH]15)C)C)C)[Si](C)(C)C.c1(ccccc1)C
Title of publication	Catalytic Proton Coupled Electron Transfer from Metal Hydrides to Titanocene Amides, Hydrazides and Imides: Determination of Thermodynamic Parameters Relevant to Nitrogen Fixation.
Authors of publication	Pappas, Iraklis; Chirik, Paul J.
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	40
Pages of publication	13379 - 13389
a	9.1532 ± 0.0007 Å
b	12.5803 ± 0.0013 Å
c	17.0067 ± 0.0012 Å
α	83.424 ± 0.007°
β	81.854 ± 0.006°
γ	87.114 ± 0.007°
Cell volume	1924.6 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0644
Residual factor for significantly intense reflections	0.049
Weighted residual factors for significantly intense reflections	0.1232
Weighted residual factors for all reflections included in the refinement	0.1331
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
241281 (current)	2019-11-25	cif/ Adding structures of 4130948, 4130949, 4130950, 4130951, 4130952, 4130953, 4130954 via cif-deposit CGI script.	4130951.cif