Crystallography Open Database

Information card for entry 1506685

Preview

Structure parameters

Formula	C12 H8 O4
Calculated formula	C12 H8 O4
Title of publication	Tautomerization in naphthalenediimines: a keto-enamine Schiff base macrocycle.
Authors of publication	Gallant, Amanda J.; Yun, Michael; Sauer, Marc; Yeung, Charles S.; MacLachlan, Mark J.
Journal of publication	Organic letters
Year of publication	2005
Journal volume	7
Journal issue	22
Pages of publication	4827 - 4830
a	10.126 ± 0.005 Å
b	14.618 ± 0.005 Å
c	18.704 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	2768.6 ± 1.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.1243
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.0981
Weighted residual factors for all reflections included in the refinement	0.1075
Goodness-of-fit parameter for all reflections included in the refinement	0.683
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1506685.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506685.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506685.cif
50504	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506685 via cif-deposit CGI script.	1506685.cif