Crystallography Open Database

Information card for entry 4512572

Preview

Coordinates	4512572.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H18 N4 O4
Calculated formula	C23 H18 N4 O4
SMILES	O=C1N([C@H](C(=O)[O-])Cc2[nH]c[nH+]c2)C(=O)c2c3c1cccc3ccc2.n1ccccc1
Title of publication	Synthesis, Structure, and Topological Studies of Solvates and Salts of a Chiral Zwitterionic HostN-(2-Imidazol-5-yl-1-carboxyethyl)-1,8-naphthalimide
Authors of publication	Nath, Jayanta K.; Kirillov, Alexander M.; Baruah, Jubaraj B.
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	2
Pages of publication	737
a	8.8106 ± 0.0003 Å
b	9.3624 ± 0.0003 Å
c	24.5159 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2022.28 ± 0.11 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0761
Residual factor for significantly intense reflections	0.0578
Weighted residual factors for significantly intense reflections	0.1729
Weighted residual factors for all reflections included in the refinement	0.1856
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
179672 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/25.	4512572.cif
132761	2015-03-04	cif/ Updating files of 4512567, 4512568, 4512569, 4512570, 4512571, 4512572, 4512573, 4512574, 4512575, 4512576, 4512577, 4512578 Original log message: Adding full bibliography for 4512567--4512578.cif.	4512572.cif
129752	2015-01-17	cif/ Adding structures of 4512572 via cif-deposit CGI script.	4512572.cif