Crystallography Open Database

Information card for entry 1556940

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Coordinates	1556940.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H19 N3 Ti
Calculated formula	C18 H19 N3 Ti
Title of publication	Catalyst design insights from modelling a titanium-catalyzed multicomponent reaction.
Authors of publication	Aldrich, Kelly E.; Kansal, Dhwani; Odom, Aaron L.
Journal of publication	Faraday discussions
Year of publication	2019
Journal volume	220
Journal issue	0
Pages of publication	208 - 230
a	7.7583 ± 0.0003 Å
b	9.5204 ± 0.0004 Å
c	11.4421 ± 0.0004 Å
α	70.673 ± 0.002°
β	88.342 ± 0.003°
γ	84.629 ± 0.003°
Cell volume	794.01 ± 0.05 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0734
Residual factor for significantly intense reflections	0.0613
Weighted residual factors for significantly intense reflections	0.1524
Weighted residual factors for all reflections included in the refinement	0.16
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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