Crystallography Open Database

Information card for entry 4501026

Preview

Coordinates	4501026.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H18 N2 O5
Calculated formula	C22 H18 N2 O5
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	12.7242 ± 0.0006 Å
b	20.4744 ± 0.001 Å
c	7.5919 ± 0.0004 Å
α	90°
β	114.921 ± 0.001°
γ	90°
Cell volume	1793.69 ± 0.15 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0508
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.1135
Weighted residual factors for all reflections included in the refinement	0.1201
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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.	4501026.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501026.cif
34736	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4501026 via cif-deposit CGI script.	4501026.cif