Crystallography Open Database

Information card for entry 4500398

Preview

Coordinates	4500398.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	bis(cyclopropylammonium).(terephthalate)
Formula	C14 H20 N2 O4
Calculated formula	C14 H20 N2 O4
SMILES	c1(ccc(cc1)C(=O)[O-])C(=O)[O-].C1(CC1)[NH3+].C1(CC1)[NH3+]
Title of publication	Two-Dimensional Hydrogen-Bonding Patterns in a Series of Salts of Terephthalic Acid and the Cyclic Amines CnH2n−1NH2,n= 3, 4, 5, 6, 7, 8, and 12
Authors of publication	Lemmerer, Andreas
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	2
Pages of publication	583
a	10.036 ± 0.005 Å
b	19.177 ± 0.01 Å
c	7.628 ± 0.004 Å
α	90°
β	100.228 ± 0.012°
γ	90°
Cell volume	1444.8 ± 1.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.1332
Residual factor for significantly intense reflections	0.086
Weighted residual factors for significantly intense reflections	0.2156
Weighted residual factors for all reflections included in the refinement	0.2489
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
179534 (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 4/50/03.	4500398.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500398.cif
34480	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500398, 4500399, 4500400, 4500401, 4500402, 4500403, 4500404 via cif-deposit CGI script.	4500398.cif