Crystallography Open Database

Information card for entry 7245239

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Coordinates	7245239.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	roseolumiflavin acetylenedicarboxylic acid
Chemical name	8-(dimethylamino)-7,10-dimethylbenzo[g]pteridine-2,4(3H,10H)-dione but-2-ynedioic acid
Formula	C18 H17 N5 O6
Calculated formula	C18 H17 N5 O6
SMILES	O=C1N=C2N(c3c(N=C2C(=O)N1)cc(c(N(C)C)c3)C)C.OC(=O)C#CC(=O)O
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	6.9603 ± 0.0004 Å
b	18.1475 ± 0.0007 Å
c	28.0356 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	3541.2 ± 0.3 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1082
Residual factor for significantly intense reflections	0.0617
Weighted residual factors for significantly intense reflections	0.1391
Weighted residual factors for all reflections included in the refinement	0.1645
Goodness-of-fit parameter for all reflections included in the refinement	0.996
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.	7245239.cif