Crystallography Open Database

Information card for entry 7245236

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Coordinates	7245236.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	roseolumiflavin 2,4-diaminopyrimidine
Chemical name	8-(dimethylamino)-7,10-dimethylbenzo[g]pteridine-2,4(3H,10H)-dione 2,4-diaminopyrimidine
Formula	C18 H21 N9 O2
Calculated formula	C18 H21 N9 O2
SMILES	O=C1NC(=O)N=C2N(c3c(N=C12)cc(c(N(C)C)c3)C)C.n1c(N)ccnc1N
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	8.0245 ± 0.0005 Å
b	8.4915 ± 0.0005 Å
c	14.9566 ± 0.0007 Å
α	87.548 ± 0.005°
β	74.813 ± 0.005°
γ	65.13 ± 0.006°
Cell volume	889.69 ± 0.1 Å³
Cell temperature	100.01 ± 0.13 K
Ambient diffraction temperature	100.01 ± 0.13 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0942
Residual factor for significantly intense reflections	0.0557
Weighted residual factors for significantly intense reflections	0.1419
Weighted residual factors for all reflections included in the refinement	0.1678
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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.	7245236.cif