Crystallography Open Database

Information card for entry 2019338

2019337 << 2019338 >> 2019339

Preview

Coordinates	2019338.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	lumiflavine
Chemical name	Lumiflavinium (7,8,10-trimethylbenzo[g] pteridine-2,4(1H,3H)-dione) nitrate.
Formula	C13 H14 N6 O8
Calculated formula	C13 H13 N6 O8
SMILES	O=C1Nc2[n+](c3c(nc2C(=O)N1)cc(c(c3)C)C)C.O=N(=O)O.O=N(=O)[O-]
Title of publication	Lumiflavinium (7,8,10-Trimethylisoalloxazinium) Nitrate
Authors of publication	Wouters, J.; Evrard, G.; Durant, F.
Journal of publication	Acta Crystallographica Section C Crystal Structure Communications
Year of publication	1995
Journal volume	51
Journal issue	6
Pages of publication	1223
a	14.01 ± 0.001 Å
b	7.104 ± 0.001 Å
c	34.086 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3392.5 ± 0.6 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.079
Residual factor for significantly intense reflections	0.054
Weighted residual factors for all reflections	0.063
Weighted residual factors for significantly intense reflections	0.052
Goodness-of-fit parameter for significantly intense reflections	2.05
Diffraction radiation wavelength	1.5406 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
188723 (current)	2016-11-28	cif/2 Fixing some Z values and formulae	2019338.cif
176760	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2019338.cif
97544	2014-01-29	cif/ Adding structures of 2019338 via cif-deposit CGI script.	2019338.cif