Crystallography Open Database

Information card for entry 1569410

Preview

Coordinates	1569410.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Leucopterin hemihydrate
Formula	C12 H12 N10 O7
Calculated formula	C12 H12 N10 O7
Title of publication	Leucopterin, the white pigment in butterfly wings: structural analysis by PDF fit, FIDEL fit, Rietveld refinement, solid-state NMR and DFT-D.
Authors of publication	Bravetti, Federica; Tapmeyer, Lukas; Skorodumov, Kathrin; Alig, Edith; Habermehl, Stefan; Hühn, Robert; Bordignon, Simone; Gallo, Angelo; Nervi, Carlo; Chierotti, Michele R.; Schmidt, Martin U.
Journal of publication	IUCrJ
Year of publication	2023
Journal volume	10
Journal issue	4
Pages of publication	448 - 463
a	8.0781 ± 0.001 Å
b	4.793 ± 0.0006 Å
c	18.345 ± 0.002 Å
α	90°
β	90.223 ± 0.008°
γ	90°
Cell volume	710.28 ± 0.15 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.1461
Residual factor for significantly intense reflections	0.1413
Weighted residual factors for significantly intense reflections	0.4417
Weighted residual factors for all reflections included in the refinement	0.4451
Goodness-of-fit parameter for all reflections included in the refinement	2.411
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
284769 (current)	2023-07-04	cif/ Adding structures of 1569410, 1569411 via cif-deposit CGI script.	1569410.cif