Crystallography Open Database

Information card for entry 1560116

Preview

Coordinates	1560116.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H32 Cl5 N4 Ti2
Calculated formula	C12 H32 Cl5 N4 Ti2
SMILES	[Ti]1234([Ti]5(Cl)([Cl]1)([Cl]2)([Cl]3)[N](C)(C)CC[N]5(C)C)(Cl)[N](C)(C)CC[N]4(C)C
Title of publication	Structural elucidation of a methylenation reagent of esters: synthesis and reactivity of a dinuclear titanium(iii) methylene complex
Authors of publication	Kurogi, Takashi; Kuroki, Kaito; Moritani, Shunsuke; Takai, Kazuhiko
Journal of publication	Chemical Science
Year of publication	2021
Journal volume	12
Journal issue	10
Pages of publication	3509 - 3515
a	19.796 ± 0.005 Å
b	8.413 ± 0.002 Å
c	13.102 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2182.1 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0559
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.1171
Weighted residual factors for all reflections included in the refinement	0.1223
Goodness-of-fit parameter for all reflections included in the refinement	1.096
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
263671 (current)	2021-04-05	cif/ Updating files of 1560116, 1560117, 1560118, 1560119, 1560120, 1560121 Original log message: Adding full bibliography for 1560116--1560121.cif.	1560116.cif
261092	2021-01-21	cif/ Adding structures of 1560116, 1560117, 1560118, 1560119, 1560120, 1560121 via cif-deposit CGI script.	1560116.cif