Crystallography Open Database

Information card for entry 4501024

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Structure parameters

Formula	C15 H11 N O4
Calculated formula	C15 H11 N O4
SMILES	C1(=O)c2c3c(C(=O)N1CCC(=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	19.6828 ± 0.0019 Å
b	9.6776 ± 0.0009 Å
c	14.1849 ± 0.0014 Å
α	90°
β	114.061 ± 0.002°
γ	90°
Cell volume	2467.2 ± 0.4 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0551
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.1145
Weighted residual factors for all reflections included in the refinement	0.1238
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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.	4501024.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.	4501024.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501024.cif
34734	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4501024 via cif-deposit CGI script.	4501024.cif