Crystallography Open Database

Information card for entry 7123037

Preview

Coordinates	7123037.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H14 Br Mn N2 O2 S2
Calculated formula	C16 H14 Br Mn N2 O2 S2
Title of publication	Facile and reversible double dearomatization of pyridines in non-phosphine MnI complexes with N,S-donor pyridinophane ligand
Authors of publication	Sarbajna, Abir; Patil, Pradnya H.; Dinh, Minh Hoan; Gladkovskaya, Olga; Fayzullin, Robert R.; Lapointe, Sébastien; Khaskin, Eugene; Khusnutdinova, Julia R.
Journal of publication	Chemical Communications
Year of publication	2019
a	17.4339 ± 0.0006 Å
b	11.9674 ± 0.0003 Å
c	18.4715 ± 0.0007 Å
α	90°
β	117.847 ± 0.005°
γ	90°
Cell volume	3407.6 ± 0.2 Å³
Cell temperature	101 ± 2 K
Ambient diffraction temperature	101 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0297
Residual factor for significantly intense reflections	0.026
Weighted residual factors for significantly intense reflections	0.0679
Weighted residual factors for all reflections included in the refinement	0.0692
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation probe	x-ray
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
213770 (current)	2019-02-22	cif/ Adding structures of 7123037, 7123038, 7123039, 7123040, 7123041 via cif-deposit CGI script.	7123037.cif