Crystallography Open Database

Information card for entry 1573447

Preview

Coordinates	1573447.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H66 N6 S2
Calculated formula	C54 H66 N6 S2
Title of publication	Shedding new light on quadrupolar 1,4-dihydropyrrolo[3,2-<i>b</i>]pyrroles: impact of electron-deficient scaffolds over emission.
Authors of publication	Szymański, Bartosz; Sahoo, Smruti Ranjan; Vakuliuk, Olena; Valiev, Rashid; Ramazanov, Ruslan; Łaski, Piotr; Jarzembska, Katarzyna N.; Kamiński, Radosław; Teimouri, Mohammad B.; Baryshnikov, Glib; Gryko, Daniel T.
Journal of publication	Chemical science
Year of publication	2025
Journal volume	16
Journal issue	5
Pages of publication	2170 - 2179
a	26.3539 ± 0.0014 Å
b	5.7949 ± 0.0002 Å
c	16.2792 ± 0.0011 Å
α	90°
β	106.857 ± 0.007°
γ	90°
Cell volume	2379.3 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.097
Residual factor for significantly intense reflections	0.0634
Weighted residual factors for significantly intense reflections	0.1691
Weighted residual factors for all reflections included in the refinement	0.1972
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
298109 (current)	2025-03-04	cif/ Updating files of 1573442, 1573443, 1573444, 1573445, 1573446, 1573447, 1573448 Original log message: Adding full bibliography for 1573442--1573448.cif.	1573447.cif
296849	2024-12-12	cif/ Adding structures of 1573442, 1573443, 1573444, 1573445, 1573446, 1573447, 1573448 via cif-deposit CGI script.	1573447.cif