Crystallography Open Database

Information card for entry 4507008

Preview

Coordinates	4507008.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H22 Br2 N2 O4
Calculated formula	C18 H22 Br2 N2 O4
SMILES	C(=O)(c1ccc(cc1)Br)[O-].C(CCC[NH3+])[NH3+].C(=O)(c1ccc(cc1)Br)[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	11.8211 ± 0.001 Å
b	6.1532 ± 0.0007 Å
c	14.5302 ± 0.0014 Å
α	90°
β	105.997 ± 0.004°
γ	90°
Cell volume	1015.96 ± 0.18 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
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	0.0442
Residual factor for significantly intense reflections	0.0348
Weighted residual factors for significantly intense reflections	0.0858
Weighted residual factors for all reflections included in the refinement	0.0913
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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.	4507008.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4507008.cif
71930	2013-01-21	cif/ Adding structures of 4507008 via cif-deposit CGI script.	4507008.cif