Crystallography Open Database

Information card for entry 7064446

Preview

Coordinates	7064446.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H67.4 I8 Mo6 N18 Na1.6 O13.5
Calculated formula	C36 H24 I8 Mo6 N18 Na1.606 O3.506
Title of publication	A highly intensive red luminescent benzotriazolate complex of {Mo6I8} with {Ag(tBuXPhos)}
Authors of publication	Gorbachuk, Elena; Mikhaylov, Maxim; Tagiltsev, Kirill; Yudin, Vasily; Sukhikh, Taisiya; Sukhov, Aleksandr; Faizullin, Bulat; Shmelev, Artemiy; Nikiforov, Viktor; Sokolov, Maxim; Yakhvarov, Dmitry
Journal of publication	New Journal of Chemistry
Year of publication	2026
a	18.6854 ± 0.0004 Å
b	14.5791 ± 0.0003 Å
c	26.4243 ± 0.0005 Å
α	90°
β	101.158 ± 0.001°
γ	90°
Cell volume	7062.3 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.0597
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.1129
Weighted residual factors for all reflections included in the refinement	0.1244
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
306571 (current)	2026-06-16	cif/ Adding structures of 7064445, 7064446, 7064447, 7064448, 7064449 via cif-deposit CGI script.	7064446.cif