Crystallography Open Database

Information card for entry 4501023

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Structure parameters

Formula	C14 H9 N O4
Calculated formula	C14 H9 N O4
SMILES	O=C1N(C(=O)c2c3c1cccc3ccc2)CC(=O)O
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	8.3327 ± 0.0003 Å
b	18.8237 ± 0.0007 Å
c	7.0193 ± 0.0003 Å
α	90°
β	91.799 ± 0.001°
γ	90°
Cell volume	1100.45 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0443
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.1084
Weighted residual factors for all reflections included in the refinement	0.1117
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4501023.cif
179541	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.	4501023.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501023.cif
34733	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4501023 via cif-deposit CGI script.	4501023.cif