Crystallography Open Database

Information card for entry 4504753

Preview

Coordinates	4504753.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H14 N4 O7
Calculated formula	C13 H14 N4 O7
SMILES	O=C(O)CC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1.[O-]C1=C([O-])C(=O)C1=O.O
Title of publication	Supramolecular Structures from Three New Molecular Building Blocks Based on the Protonation/Deprotonation of 3,3-Bis(2-imidazolyl)propionic Acid (HBIP): [H3BIP](C4O4)·H2O, [Cu(HBIP)2](HC4O4)2, and [Cu(BIP)2]·2H2O
Authors of publication	Akhriff, Youness; Server-Carrió, Juan; García-Lozano, Julia; Folgado, José Vicente; Sancho, Amparo; Escrivà, Emilio; Vitoria, Pablo; Soto, Lucía
Journal of publication	Crystal Growth & Design
Year of publication	2006
Journal volume	6
Journal issue	5
Pages of publication	1124
a	8.04 ± 0.001 Å
b	15.799 ± 0.002 Å
c	12.103 ± 0.001 Å
α	90°
β	105.44 ± 0.01°
γ	90°
Cell volume	1481.9 ± 0.3 Å³
Cell temperature	293 ± 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1112
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.0919
Weighted residual factors for all reflections included in the refinement	0.1223
Goodness-of-fit parameter for all reflections included in the refinement	0.959
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179582 (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 4/50/47.	4504753.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4504753.cif
47508	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4504753, 4504754, 4504755 via cif-deposit CGI script.	4504753.cif