Crystallography Open Database

Information card for entry 1555616

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Structure parameters

Formula	C49 H25 F9
Calculated formula	C49 H25 F9
SMILES	c1(c2ccccc2c2c3ccc(c4c(c5ccccc5c(c5cccc1c25)c34)c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C(F)(F)F
Title of publication	Aromatization of Benzannulated Perylene-3,9-diones: Unexpected Photophysical Properties and Reactivity.
Authors of publication	Rao, M. Rajeswara; Johnson, Shea; Perepichka, Dmitrii F.
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	15
Pages of publication	3574 - 3577
a	9.7462 ± 0.0004 Å
b	17.2319 ± 0.0007 Å
c	23.8323 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	4002.5 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0678
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.1382
Weighted residual factors for all reflections included in the refinement	0.1454
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1555616.cif
238948	2019-11-24	cif/ Adding structures of 1555616 via cif-deposit CGI script.	1555616.cif