Crystallography Open Database

Information card for entry 4501022

Preview

Coordinates	4501022.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H11 N O4
Calculated formula	C15 H11 N O4
SMILES	C1(=O)c2c3c(C(=O)N1[C@@H](C)C(=O)O)cccc3ccc2
Title of publication	Structures of Bifunctional Molecules Containing Two Very Different Supramolecular Synthons: Carboxylic Acid and Strong π···π Stacking 1,8-Naphthalimide Ring
Authors of publication	Reger, Daniel L.; Debreczeni, Agota; Horger, Jacob J.; Smith, Mark D.
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	9
Pages of publication	4068
a	7.0532 ± 0.0003 Å
b	14.0806 ± 0.0006 Å
c	12.0234 ± 0.0006 Å
α	90°
β	90.999 ± 0.001°
γ	90°
Cell volume	1193.9 ± 0.09 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0304
Residual factor for significantly intense reflections	0.0293
Weighted residual factors for significantly intense reflections	0.0756
Weighted residual factors for all reflections included in the refinement	0.077
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
179541 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/10.	4501022.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501022.cif
34732	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4501022 via cif-deposit CGI script.	4501022.cif