Crystallography Open Database

Information card for entry 7248119

Preview

Coordinates	7248119.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H38 O6
Calculated formula	C52 H38 O6
SMILES	O=C1c2cc3C(c4c(C(c3cc2C(=O)c2c1cccc2)=C(c1ccc(OC)cc1)c1ccc(OC)cc1)cccc4)=C(c1ccc(OC)cc1)c1ccc(OC)cc1
Title of publication	Electron-donating arene-substituted pentacenedione derivatives: a study of structural, electronic, and electrochemical properties
Authors of publication	Younes, Eyad A.; Hammad, Yamen J.; Salami, Fatemeh; Rasras, Anas J.; Al-Qawasmeh, Raed A.; Zhao, Yuming
Journal of publication	RSC Advances
Year of publication	2024
Journal volume	14
Journal issue	8
Pages of publication	5331 - 5339
a	7.3252 ± 0.0001 Å
b	22.6642 ± 0.0002 Å
c	23.2798 ± 0.0002 Å
α	90°
β	92.451 ± 0.001°
γ	90°
Cell volume	3861.37 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	9
Hermann-Mauguin space group symbol	I 1 a 1
Hall space group symbol	I -2ya
Residual factor for all reflections	0.0449
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.1115
Weighted residual factors for all reflections included in the refinement	0.1127
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
289779 (current)	2024-02-10	cif/ Adding structures of 7248118, 7248119 via cif-deposit CGI script.	7248119.cif