Crystallography Open Database

Information card for entry 4130954

Preview

Coordinates	4130954.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H57 Cl Cr O3 Si2 Zr
Calculated formula	C37 H57 Cl Cr O3 Si2 Zr
SMILES	[c]12([c]3([c]4([c]5([c]1(C)[Zr]16782345([c]2([c]1([c]6([c]7([c]82C)C)C)C)[Si](C)(C)C)([O]#C[Cr]1234(C#[O])(C#[O])[c]5([c]1([c]2([c]3([c]45C)C)C)C)C)Cl)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	39.623 ± 0.002 Å
b	12.6771 ± 0.0009 Å
c	17.4694 ± 0.0015 Å
α	90°
β	108.997 ± 0.003°
γ	90°
Cell volume	8297 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0473
Residual factor for significantly intense reflections	0.0337
Weighted residual factors for significantly intense reflections	0.0904
Weighted residual factors for all reflections included in the refinement	0.0985
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	4130954.cif