Crystallography Open Database

Information card for entry 1560120

Preview

Coordinates	1560120.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H16 Cl I N2 Zn
Calculated formula	C6 H16 Cl I N2 Zn
SMILES	[Zn]1(I)(Cl)[N](C)(C)CC[N]1(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	23.149 ± 0.011 Å
b	7.256 ± 0.003 Å
c	15.032 ± 0.007 Å
α	90°
β	111.169 ± 0.006°
γ	90°
Cell volume	2354.5 ± 1.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0263
Residual factor for significantly intense reflections	0.0227
Weighted residual factors for significantly intense reflections	0.0602
Weighted residual factors for all reflections included in the refinement	0.0613
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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.	1560120.cif
261092	2021-01-21	cif/ Adding structures of 1560116, 1560117, 1560118, 1560119, 1560120, 1560121 via cif-deposit CGI script.	1560120.cif