Crystallography Open Database

Information card for entry 1556947

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Coordinates	1556947.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48.5 H70.5 O4 Ti
Calculated formula	C48.5 H70.5 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	22.452 ± 0.002 Å
b	9.4744 ± 0.0008 Å
c	22.253 ± 0.002 Å
α	90°
β	90.71 ± 0.001°
γ	90°
Cell volume	4733.3 ± 0.7 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	4
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	0.0758
Residual factor for significantly intense reflections	0.0601
Weighted residual factors for significantly intense reflections	0.1751
Weighted residual factors for all reflections included in the refinement	0.1958
Goodness-of-fit parameter for all reflections included in the refinement	1.0323
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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