Crystallography Open Database

Information card for entry 1502745

Preview

Structure parameters

Formula	C18 H14 N2 O4
Calculated formula	C18 H14 N2 O4
Title of publication	Fluorescence spectroscopic properties of nitro-substituted diphenylpolyenes: effects of intramolecular planarization and intermolecular interactions in crystals.
Authors of publication	Sonoda, Yoriko; Tsuzuki, Seiji; Goto, Midori; Tohnai, Norimitsu; Yoshida, Masaru
Journal of publication	The journal of physical chemistry. A
Year of publication	2010
Journal volume	114
Journal issue	1
Pages of publication	172 - 182
a	19.3408 ± 0.0018 Å
b	3.8902 ± 0.0004 Å
c	20.212 ± 0.0019 Å
α	90°
β	90.594 ± 0.002°
γ	90°
Cell volume	1520.7 ± 0.3 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0505
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.1347
Weighted residual factors for all reflections included in the refinement	0.1416
Goodness-of-fit parameter for all reflections included in the refinement	0.929
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.	1502745.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.	1502745.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502745.cif
36692	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502745 via cif-deposit CGI script.	1502745.cif