Crystallography Open Database

Information card for entry 1556952

Preview

Coordinates	1556952.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H30 I2 O2 Ti
Calculated formula	C23 H30 I2 O2 Ti
SMILES	I[Ti]1(I)Oc2c(C(C)(C)C)cc(cc2Cc2c(O1)c(C(C)(C)C)cc(c2)C)C
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	9.69 ± 0.001 Å
b	9.8844 ± 0.0013 Å
c	13.151 ± 0.002 Å
α	90.518 ± 0.007°
β	92.411 ± 0.005°
γ	95.161 ± 0.004°
Cell volume	1253.3 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0767
Residual factor for significantly intense reflections	0.0521
Weighted residual factors for significantly intense reflections	0.124
Weighted residual factors for all reflections included in the refinement	0.1365
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
246607 (current)	2020-01-05	cif/ Adding structures of 1556940, 1556941, 1556942, 1556943, 1556944, 1556945, 1556946, 1556947, 1556948, 1556949, 1556950, 1556951, 1556952 via cif-deposit CGI script.	1556952.cif