Crystallography Open Database

Information card for entry 7716823

Preview

Coordinates	7716823.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H38 N4 O4 Sn2
Calculated formula	C54 H38 N4 O4 Sn2
Title of publication	Temperature-dependent photoluminescence down to 77 K of organotin molecular rotors: eco-friendly synthesis, photophysical characterization, X-ray structures, and DFT studies.
Authors of publication	Cantón-Díaz, Arelly M; Muñoz-Flores, Blanca M; Macías-Gamboa, Luis F; Moggio, Ivana; Arias, Eduardo; Turlakov, Gleb; Dias, H. V. Rasika; Colombo, Gioele; Brenna, Stefano; Jiménez-Pérez, Víctor M
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2024
Journal volume	53
Journal issue	36
Pages of publication	15010 - 15031
a	9.115 ± 0.0008 Å
b	10.5354 ± 0.0009 Å
c	12.3958 ± 0.0011 Å
α	80.286 ± 0.002°
β	72.486 ± 0.002°
γ	68.711 ± 0.002°
Cell volume	1055.35 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0239
Residual factor for significantly intense reflections	0.0216
Weighted residual factors for significantly intense reflections	0.054
Weighted residual factors for all reflections included in the refinement	0.055
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
295257 (current)	2024-10-06	cif/ Updating files of 7716823, 7716824 Original log message: Adding full bibliography for 7716823--7716824.cif.	7716823.cif
294044	2024-08-08	cif/ Adding structures of 7716823, 7716824 via cif-deposit CGI script.	7716823.cif