Crystallography Open Database

Information card for entry 7242017

7242016 << 7242017 >> 7242018

Preview

Coordinates	7242017.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H28 N4 O6
Calculated formula	C26 H28 N4 O6
SMILES	O=C([O-])c1ccc(Oc2ccc(cc2)C(=O)[O-])cc1.[nH+]1ccc(cc1N)C.[nH+]1ccc(cc1N)C.O
Title of publication	Supramolecular assemblies involving salt bridges: DFT and X-ray evidence of bipolarity
Authors of publication	Tripathi, Suparna; Islam, Samiul; Seth, Saikat Kumar; Bauzá, Antonio; Frontera, Antonio; Mukhopadhyay, Subrata
Journal of publication	CrystEngComm
Year of publication	2020
Journal volume	22
Journal issue	47
Pages of publication	8171 - 8181
a	6.855 ± 0.004 Å
b	7.642 ± 0.003 Å
c	24.281 ± 0.004 Å
α	90.019 ± 0.003°
β	92.555 ± 0.002°
γ	107.022 ± 0.004°
Cell volume	1214.9 ± 0.9 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0388
Residual factor for significantly intense reflections	0.0339
Weighted residual factors for significantly intense reflections	0.091
Weighted residual factors for all reflections included in the refinement	0.0947
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
260359 (current)	2021-01-02	cif/ Adding structures of 7242015, 7242016, 7242017 via cif-deposit CGI script.	7242017.cif