Crystallography Open Database

Information card for entry 1556859

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Structure parameters

Formula	C15 H16 N2 O2
Calculated formula	C15 H16 N2 O2
SMILES	O=C1C2=C(N(C(N2C)(C)C)C)C(=O)c2c1cccc2
Title of publication	Electronic States of 2,3-Diamino-1,4-naphthoquinone and Its N-Alkylated Derivatives
Authors of publication	Wen, Jin; Turowski, Michał; Dron, Paul I.; Chalupský, Jakub; Grotjahn, Robin; Maier, Toni M.; Fatur, Steven M.; Havlas, Zdeněk; Johnson, Justin C.; Kaupp, Martin; Michl, Josef
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2019
a	11.4176 ± 0.001 Å
b	13.5604 ± 0.0012 Å
c	16.3722 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	2534.9 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	4
Space group number	41
Hermann-Mauguin space group symbol	A e a 2
Hall space group symbol	A 2 -2ab
Residual factor for all reflections	0.0286
Residual factor for significantly intense reflections	0.0282
Weighted residual factors for significantly intense reflections	0.0756
Weighted residual factors for all reflections included in the refinement	0.0761
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1556859.cif
246349	2020-01-01	cif/ Adding structures of 1556859 via cif-deposit CGI script.	1556859.cif