Crystallography Open Database

Information card for entry 4129357

Preview

Coordinates	4129357.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H42 Cl Si2 Zr
Calculated formula	C24 H42 Cl 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)Cl)C)[Si](C)(C)C)C)C
Title of publication	Ammonia synthesis by hydrogenolysis of titanium-nitrogen bonds using proton coupled electron transfer.
Authors of publication	Pappas, Iraklis; Chirik, Paul J.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	10
Pages of publication	3498 - 3501
a	8.4893 ± 0.0003 Å
b	9.0793 ± 0.0003 Å
c	19.2126 ± 0.0006 Å
α	82.979 ± 0.001°
β	89.616 ± 0.001°
γ	64.858 ± 0.001°
Cell volume	1328.81 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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 all reflections	0.0371
Residual factor for significantly intense reflections	0.0278
Weighted residual factors for significantly intense reflections	0.0604
Weighted residual factors for all reflections included in the refinement	0.0635
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
240086 (current)	2019-11-25	cif/ Adding structures of 4129351, 4129352, 4129353, 4129354, 4129355, 4129356, 4129357 via cif-deposit CGI script.	4129357.cif