Crystallography Open Database

Information card for entry 1556945

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Coordinates	1556945.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H48 Br4 O4 Ti
Calculated formula	C44 H48 Br4 O4 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	22.37 ± 0.003 Å
b	22.37 ± 0.003 Å
c	9.5963 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	4802.2 ± 1.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	5
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.0889
Residual factor for significantly intense reflections	0.0557
Weighted residual factors for significantly intense reflections	0.1627
Weighted residual factors for all reflections included in the refinement	0.1847
Goodness-of-fit parameter for all reflections included in the refinement	1.0431
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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