Crystallography Open Database

Information card for entry 1543529

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Structure parameters

Chemical name	4,4'-([4,4'-Bipyridine]-1,1'-diium-1,1'-diyl)dibenzoate dihydrate
Formula	C24 H20 N2 O6
Calculated formula	C24 H20 N2 O6
SMILES	O.[O-]C(=O)c1ccc([n+]2ccc(c3cc[n+](c4ccc(C(=O)[O-])cc4)cc3)cc2)cc1.O
Title of publication	4,4'-([4,4'-Bipyridine]-1,1'-diium-1,1'-diyl)dibenzoate dihydrate
Authors of publication	Rodriguez, Mark A.; Sava Gallis, Dorina F.; Chavez, James S.; Klivansky, Liana M.; Liu, Yi
Journal of publication	IUCrData
Year of publication	2016
Journal volume	1
Journal issue	6
Pages of publication	x160966
a	19.1437 ± 0.0006 Å
b	7.642 ± 0.0003 Å
c	13.2619 ± 0.0004 Å
α	90°
β	97.369 ± 0.001°
γ	90°
Cell volume	1924.14 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0437
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.1347
Weighted residual factors for all reflections included in the refinement	0.1388
Goodness-of-fit parameter for all reflections included in the refinement	1.116
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
183946 (current)	2016-06-26	cif/ hkl/ Adding structures of 1543529 via cif-deposit CGI script.	1543529.cif 1543529.hkl