Crystallography Open Database

Information card for entry 4089706

Preview

Coordinates	4089706.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H66 N2 O3 Ti
Calculated formula	C49 H66 N2 O3 Ti
Title of publication	Unusual Benzyl Migration Reactivity in NHC-Bearing Group 4 Metal Chelates: Synthesis, Characterization, and Mechanistic Investigations
Authors of publication	Romain, Charles; Specklin, David; Miqueu, Karinne; Sotiropoulos, Jean-Marc; Fliedel, Christophe; Bellemin-Laponnaz, Stéphane; Dagorne, Samuel
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	20
Pages of publication	4854
a	14.0882 ± 0.0004 Å
b	18.3791 ± 0.0004 Å
c	21.4889 ± 0.0005 Å
α	90°
β	126.487 ± 0.001°
γ	90°
Cell volume	4473.5 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.1101
Residual factor for significantly intense reflections	0.0843
Weighted residual factors for significantly intense reflections	0.2222
Weighted residual factors for all reflections included in the refinement	0.2478
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
243724 (current)	2019-11-26	cif/ Adding structures of 4089704, 4089705, 4089706 via cif-deposit CGI script.	4089706.cif