Crystallography Open Database

Information card for entry 7123039

Preview

Coordinates	7123039.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H12 D24 K Mn N2 O5 S2
Calculated formula	C28 H12 D24 K Mn N2 O5 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	9.3544 ± 0.0002 Å
b	16.431 ± 0.0004 Å
c	19.2887 ± 0.0005 Å
α	90°
β	94.431 ± 0.002°
γ	90°
Cell volume	2955.85 ± 0.12 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0561
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.1076
Weighted residual factors for all reflections included in the refinement	0.1123
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation probe	x-ray
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
213770 (current)	2019-02-22	cif/ Adding structures of 7123037, 7123038, 7123039, 7123040, 7123041 via cif-deposit CGI script.	7123039.cif