Crystallography Open Database

Information card for entry 4512574

Preview

Coordinates	4512574.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H13 N3 O5
Calculated formula	C18 H13 N3 O5
SMILES	N1(C(=O)c2c3c(C1=O)cccc3ccc2)[C@H](C(=O)[O-])Cc1[nH]c[nH+]c1.O
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	8.3033 ± 0.0006 Å
b	14.3166 ± 0.0009 Å
c	27.1828 ± 0.0015 Å
α	90°
β	90.998 ± 0.006°
γ	90°
Cell volume	3230.9 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0998
Residual factor for significantly intense reflections	0.0658
Weighted residual factors for significantly intense reflections	0.1602
Weighted residual factors for all reflections included in the refinement	0.1938
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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.	4512574.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.	4512574.cif
129754	2015-01-17	cif/ Adding structures of 4512574 via cif-deposit CGI script.	4512574.cif