Crystallography Open Database

Information card for entry 7245238

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Coordinates	7245238.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	roseolumiflavin 1,4-diiodotetrafluorobenzene
Chemical name	8-(dimethylamino)-7,10-dimethylbenzo[g]pteridine-2,4(3H,10H)-dione 1,4-diiodotetrafluorobenzene
Formula	C23 H15 F6 I3 N5 O2
Calculated formula	C23 H15 F6 I3 N5 O2
Title of publication	Co-crystallization of organic chromophore roseolumiflavin and effect on its optical characteristics
Authors of publication	Haj Hassani Sohi, Takin; Maass, Felix Lasse Timon; Czekelius, Constantin; Suta, Markus; Vasylyeva, Vera
Journal of publication	CrystEngComm
Year of publication	2022
a	7.7683 ± 0.0003 Å
b	12.2451 ± 0.0005 Å
c	14.6375 ± 0.0005 Å
α	108.28 ± 0.004°
β	91.09 ± 0.003°
γ	96.577 ± 0.004°
Cell volume	1311.17 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0375
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.0926
Weighted residual factors for all reflections included in the refinement	0.0941
Goodness-of-fit parameter for all reflections included in the refinement	1.112
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
277029 (current)	2022-08-02	cif/ Adding structures of 7245236, 7245237, 7245238, 7245239 via cif-deposit CGI script.	7245238.cif