Crystallography Open Database

Information card for entry 1556951

Preview

Coordinates	1556951.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C65 H88 N3 O4 Ti2
Calculated formula	C65 H88 N3 O4 Ti2
SMILES	Cc1ccc(N2[Ti]3(Oc4c(Cc5cc(cc(c5O3)C(C)(C)C)C)cc(C)cc4C(C)(C)C)N([Ti]32(Oc2c(C(C)(C)C)cc(C)cc2Cc2c(O3)c(C(C)(C)C)cc(C)c2)[NH](C)C)c2ccc(C)cc2)cc1.CCCCCC
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	34.0256 ± 0.0018 Å
b	17.3283 ± 0.0007 Å
c	25.5196 ± 0.0012 Å
α	90°
β	121.054 ± 0.002°
γ	90°
Cell volume	12890.1 ± 1.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 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	0.0902
Residual factor for significantly intense reflections	0.0593
Weighted residual factors for significantly intense reflections	0.1602
Weighted residual factors for all reflections included in the refinement	0.1812
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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.	1556951.cif