Crystallography Open Database

Information card for entry 7209097

7209096 << 7209097 >> 7209098

Preview

Coordinates	7209097.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,2'-Bipyridine-5,5'-dicarboxylate.Bis(1,3,4,6,7,8-Hexahydro-2H-pyrimido[1,2-a] pyrimidinium)
Formula	C13 H21 N4 O6.708
Calculated formula	C13 H21 N4 O6.71
Title of publication	A supramolecular 2 : 1 guanidinium‒carboxylate based building block for generation of water channels and clusters in organic materials
Authors of publication	Yadav, Vitthal N.; Görbitz, Carl Henrik
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	3
Pages of publication	439
a	32.122 ± 0.017 Å
b	15.681 ± 0.008 Å
c	7.105 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	3579 ± 3 Å³
Cell temperature	105 ± 2 K
Ambient diffraction temperature	105 ± 2 K
Number of distinct elements	4
Space group number	53
Hermann-Mauguin space group symbol	P m n a
Hall space group symbol	-P 2ac 2
Residual factor for all reflections	0.1259
Residual factor for significantly intense reflections	0.0632
Weighted residual factors for significantly intense reflections	0.1614
Weighted residual factors for all reflections included in the refinement	0.1995
Goodness-of-fit parameter for all reflections included in the refinement	1.008
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180421 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/90.	7209097.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7209097.cif
73584	2013-02-20	cif/ Adding structures of 7209097, 7209098 via cif-deposit CGI script.	7209097.cif