Crystallography Open Database

Information card for entry 1556950

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Coordinates	1556950.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H48 F12 O4 Ti
Calculated formula	C44 H48 F12 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	22.059 ± 0.0007 Å
b	9.8711 ± 0.0003 Å
c	22.6307 ± 0.0006 Å
α	90°
β	110.609 ± 0.002°
γ	90°
Cell volume	4612.4 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1115
Residual factor for significantly intense reflections	0.0885
Weighted residual factors for significantly intense reflections	0.259
Weighted residual factors for all reflections included in the refinement	0.286
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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