Crystallography Open Database

Information card for entry 1558273

Preview

Coordinates	1558273.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30.5 H58 N2 O4 Ti
Calculated formula	C30.5 H57.5 N2 O4 Ti
SMILES	[Ti]12([N](CC[N]1(C)C)=Cc1c(c(C(C)(C)C)cc(c1)C(C)(C)C)O2)(OC(C)C)(OC(C)C)OC(C)C.CCCCC
Title of publication	Redox-switchable ring-opening polymerization by tridentate ONN-type titanium and zirconium catalysts
Authors of publication	Doerr, Alicia M.; Burroughs, Justin M.; Legaux, Nicholas M.; Long, Brian K.
Journal of publication	Catalysis Science & Technology
Year of publication	2020
Journal volume	10
Journal issue	19
Pages of publication	6501 - 6510
a	26.1034 ± 0.0016 Å
b	13.6068 ± 0.0008 Å
c	18.7389 ± 0.0011 Å
α	90°
β	90.427 ± 0.002°
γ	90°
Cell volume	6655.6 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0744
Residual factor for significantly intense reflections	0.0656
Weighted residual factors for significantly intense reflections	0.1482
Weighted residual factors for all reflections included in the refinement	0.1522
Goodness-of-fit parameter for all reflections included in the refinement	1.185
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
276143 (current)	2022-06-22	cif/1 Fixing Z values and formulae	1558273.cif
258777	2020-11-06	cif/ Updating files of 1558270, 1558271, 1558272, 1558273 Original log message: Adding full bibliography for 1558270--1558273.cif.	1558273.cif
253048	2020-06-10	cif/ Adding structures of 1558270, 1558271, 1558272, 1558273 via cif-deposit CGI script.	1558273.cif