Crystallography Open Database

Information card for entry 2108594

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Structure parameters

Formula	C30 H40 O20
Calculated formula	C30 H40 O20
SMILES	C1COCCOCCOCCOCCOCCO1.c1(cc(cc(c1)C(=O)O)C(=O)O)C(=O)O.O.c1(cc(cc(c1)C(=O)O)C(=O)O)C(=O)O.O
Title of publication	Supramolecular cocrystals of O—H···O hydrogen-bonded 18-crown-6 with isophthalic acid derivatives: Hirshfeld surface analysis and third-order nonlinear optical properties
Authors of publication	Balakrishnan, C.; Manonmani, M.; Rafi Ahamed, S.; Vinitha, G.; Meenakshisundaram, S. P.; Sockalingam, R. M.
Journal of publication	Acta Crystallographica Section B
Year of publication	2020
Journal volume	76
Journal issue	2
a	7.5073 ± 0.0009 Å
b	8.0208 ± 0.0009 Å
c	14.723 ± 0.0016 Å
α	77.133 ± 0.004°
β	79.494 ± 0.004°
γ	84.408 ± 0.004°
Cell volume	848.29 ± 0.17 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0601
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.1215
Weighted residual factors for all reflections included in the refinement	0.1396
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
249569 (current)	2020-03-20	cif/ hkl/ Adding structures of 2108593, 2108594 via cif-deposit CGI script.	2108594.cif 2108594.hkl