Crystallography Open Database

Information card for entry 7245237

Preview

Coordinates	7245237.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	roseolumiflavin
Chemical name	8-(dimethylamino)-7,10-dimethylbenzo[g]pteridine-2,4(3H,10H)-dione
Formula	C14 H15 N5 O2
Calculated formula	C14 H15 N5 O2
SMILES	N1=C2C(=O)NC(=O)N=C2N(C)c2c1cc(C)c(c2)N(C)C
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	12.7469 ± 0.001 Å
b	7.0326 ± 0.0008 Å
c	14.3336 ± 0.0013 Å
α	90°
β	99.135 ± 0.005°
γ	90°
Cell volume	1268.6 ± 0.2 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	4
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	0.0729
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.1259
Weighted residual factors for all reflections included in the refinement	0.1399
Goodness-of-fit parameter for all reflections included in the refinement	1.007
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	7245237.cif