Crystallography Open Database

Information card for entry 4507007

Preview

Coordinates	4507007.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H22 N4 O8
Calculated formula	C18 H22 N4 O8
SMILES	C(=O)(c1cc(N(=O)=O)ccc1)[O-].C(CCC[NH3+])[NH3+].C(=O)(c1cc(N(=O)=O)ccc1)[O-]
Title of publication	Supramolecular Synthon Transferability and Gelation by Diprimary Ammonium Monocarboxylate Salts
Authors of publication	Das, Uttam Kumar; Puranik, Vedavati G.; Dastidar, Parthasarathi
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	12
Pages of publication	5864
a	6.13 ± 0.005 Å
b	22.51 ± 0.018 Å
c	7.092 ± 0.006 Å
α	90°
β	92.88 ± 0.02°
γ	90°
Cell volume	977.4 ± 1.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0694
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.0928
Weighted residual factors for all reflections included in the refinement	0.1076
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
179606 (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 4/50/70.	4507007.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4507007.cif
71929	2013-01-21	cif/ Adding structures of 4507007 via cif-deposit CGI script.	4507007.cif