Crystallography Open Database

Information card for entry 1545513

Preview

Coordinates	1545513.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H62 N4 O Ti
Calculated formula	C49 H62 N4 O Ti
SMILES	[Ti]123(=O)N(c4ccccc4[N]1=CC=[N]2c1ccccc1N3c1c(cccc1C(C)C)C(C)C)c1c(C(C)C)cccc1C(C)C.c1ccccc1.CCCCC
Title of publication	Redox non-innocence permits catalytic nitrene carbonylation by (dadi)TiNAd (Ad = adamantyl)
Authors of publication	Heins, Spencer P.; Wolczanski, Peter T.; Cundari, Thomas R.; MacMillan, Samantha N.
Journal of publication	Chem. Sci.
Year of publication	2017
Journal volume	8
Journal issue	5
Pages of publication	3410
a	13.1179 ± 0.0008 Å
b	13.2082 ± 0.0008 Å
c	13.7748 ± 0.0008 Å
α	105.738 ± 0.003°
β	99.727 ± 0.003°
γ	98.022 ± 0.003°
Cell volume	2220.5 ± 0.2 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 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	0.0532
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.1131
Weighted residual factors for all reflections included in the refinement	0.1215
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
196330 (current)	2017-05-06	cif/ Updating files of 1545511, 1545512, 1545513 Original log message: Adding full bibliography for 1545511--1545513.cif.	1545513.cif
194022	2017-03-07	cif/ Adding structures of 1545511, 1545512, 1545513 via cif-deposit CGI script.	1545513.cif