Crystallography Open Database

Information card for entry 7250770

Preview

Coordinates	7250770.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H57 Cl3 N2 O2
Calculated formula	C51 H57 Cl3 N2 O2
Title of publication	Effects of diphenyl-vinyl-substituted diketopyrrolopyrrole isomers on stacking and luminescence.
Authors of publication	Wang, Ruixin; Yang, Puxi; Chen, Huizhi; Lan, Songming; Li, Haoyu; Fan, Wei; Gao, Guangpeng; Li, Xiaofang
Journal of publication	RSC advances
Year of publication	2025
Journal volume	15
Journal issue	29
Pages of publication	23681 - 23686
a	29.8626 ± 0.0008 Å
b	9.882 ± 0.0002 Å
c	31.4686 ± 0.0007 Å
α	90°
β	107.653 ± 0.002°
γ	90°
Cell volume	8849.2 ± 0.4 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 K
Number of distinct elements	5
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	0.1432
Residual factor for significantly intense reflections	0.1069
Weighted residual factors for significantly intense reflections	0.2811
Weighted residual factors for all reflections included in the refinement	0.296
Goodness-of-fit parameter for all reflections included in the refinement	1.782
Diffraction radiation probe	x-ray
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
301468 (current)	2025-08-05	cif/ Adding structures of 7250769, 7250770, 7250771 via cif-deposit CGI script.	7250770.cif