Crystallography Open Database

Information card for entry 4512568

Preview

Coordinates	4512568.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H22 N4 O5
Calculated formula	C22 H22 N4 O5
SMILES	O=C([O-])[C@@H](N1C(=O)c2cccc3c2c(C1=O)ccc3)Cc1[nH+]c[nH]c1.O=C(N(C)C)C
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	9.4259 ± 0.0003 Å
b	9.4259 ± 0.0003 Å
c	45.174 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4013.6 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.0539
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.1351
Weighted residual factors for all reflections included in the refinement	0.1418
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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.	4512568.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.	4512568.cif
129748	2015-01-17	cif/ Adding structures of 4512568 via cif-deposit CGI script.	4512568.cif