Crystallography Open Database

Information card for entry 1556944

Preview

Coordinates	1556944.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35.67 H51.5 O2.67 Ti0.67
Calculated formula	C35.6667 H51.5 O2.66667 Ti0.666667
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	12.9534 ± 0.0004 Å
b	21.2798 ± 0.0005 Å
c	19.3799 ± 0.0004 Å
α	90°
β	98.805 ± 0.002°
γ	90°
Cell volume	5279 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1797
Residual factor for significantly intense reflections	0.0791
Weighted residual factors for significantly intense reflections	0.1903
Weighted residual factors for all reflections included in the refinement	0.235
Goodness-of-fit parameter for all reflections included in the refinement	0.892
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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