Crystallography Open Database

Information card for entry 7221860

Preview

Coordinates	7221860.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Bis(2-amino-4-methylpydidinium) trichlorido(pyridine-2,6-dicarboxylato)ferrate(III) hydrate
Formula	C19 H23 Cl3 Fe N5 O5
Calculated formula	C19 H23 Cl3 Fe N5 O5
SMILES	[Fe]12(Cl)(Cl)(Cl)OC(=O)c3[n]2c(ccc3)C(=O)O1.[nH+]1ccc(cc1N)C.c1[nH+]c(N)cc(c1)C.O
Title of publication	Importance of polarization assisted/resonance assisted hydrogen bonding interactions and unconventional interactions in crystal formations of five new complexes bearing chelidamic acid through proton transfer mechanism
Authors of publication	Mirzaei, Masoud; Eshtiagh-Hosseini, Hossein; shamsipur, mojtaba; Saeedi, Mahdi; Ardalani, Mehdi; Bauza, Antonio; Mague, Joel T.; Frontera, Antonio; Habibi, Morteza
Journal of publication	RSC Adv.
Year of publication	2015
a	10.0736 ± 0.0009 Å
b	11.177 ± 0.001 Å
c	11.6302 ± 0.0011 Å
α	87.916 ± 0.001°
β	79.547 ± 0.001°
γ	64.073 ± 0.001°
Cell volume	1156.77 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.038
Residual factor for significantly intense reflections	0.0303
Weighted residual factors for significantly intense reflections	0.075
Weighted residual factors for all reflections included in the refinement	0.0806
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
153574 (current)	2015-08-21	cif/ Adding structures of 7221856, 7221857, 7221858, 7221859, 7221860 via cif-deposit CGI script.	7221860.cif