Crystallography Open Database

Information card for entry 4500978

Preview

Structure parameters

Chemical name	phenanthridine isophthalic acid 1:1
Formula	C21 H15 N O4
Calculated formula	C21 H15 N O4
SMILES	OC(=O)c1cc(ccc1)C(=O)O.c1cc2c(cc1)ncc1c2cccc1
Title of publication	Neutral and Ionic Supramolecular Complexes of Phenanthridine and Some Common Dicarboxylic Acids: Hydrogen Bond and Melting Point Considerations
Authors of publication	Orola, Liana; Veidis, Mikelis V.; Mutikainen, Ilpo; Sarcevica, Inese
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	9
Pages of publication	4009
a	11.915 ± 0.002 Å
b	3.8719 ± 0.0008 Å
c	17.285 ± 0.004 Å
α	90°
β	91.79 ± 0.03°
γ	90°
Cell volume	797 ± 0.3 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	4
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0625
Residual factor for significantly intense reflections	0.0437
Weighted residual factors for all reflections	0.117
Weighted residual factors for significantly intense reflections	0.1056
Weighted residual factors for all reflections included in the refinement	0.112
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4500978.html