Crystallography Open Database

Information card for entry 4130950

Preview

Coordinates	4130950.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H57 Cr N O3 Si3 Ti
Calculated formula	C35 H57 Cr N O3 Si3 Ti
SMILES	[c]12([c]3([c]4([c]5([c]1(C)[Ti]16782345([c]2([c]1([c]6([c]7([c]82C)C)C)C)[Si](C)(C)C)(N[Si](C)(C)C)[O]#C[Cr]1234(C#[O])(C#[O])[cH]5[cH]1[cH]2[cH]3[cH]45)C)C)C)[Si](C)(C)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	16.947 ± 0.005 Å
b	25.011 ± 0.005 Å
c	18.486 ± 0.005 Å
α	90°
β	103.507 ± 0.005°
γ	90°
Cell volume	7619 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0861
Residual factor for significantly intense reflections	0.0731
Weighted residual factors for significantly intense reflections	0.1796
Weighted residual factors for all reflections included in the refinement	0.1885
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	1.54185 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
251896 (current)	2020-05-08	cif/4 Fixing Z values and formulae	4130950.cif
241281	2019-11-25	cif/ Adding structures of 4130948, 4130949, 4130950, 4130951, 4130952, 4130953, 4130954 via cif-deposit CGI script.	4130950.cif