Crystallography Open Database

Information card for entry 4129351

Preview

Coordinates	4129351.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H44 N Si2 Ti
Calculated formula	C24 H44 N Si2 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)C)C)C)[Si](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	9.929 ± 0.005 Å
b	10.121 ± 0.005 Å
c	12.554 ± 0.005 Å
α	93.953 ± 0.005°
β	94.846 ± 0.005°
γ	90.647 ± 0.005°
Cell volume	1253.9 ± 1 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	0.0272
Residual factor for significantly intense reflections	0.0259
Weighted residual factors for significantly intense reflections	0.0712
Weighted residual factors for all reflections included in the refinement	0.0722
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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.	4129351.cif