Crystallography Open Database

Information card for entry 1542798

Preview

Coordinates	1542798.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H34 N4 O7
Calculated formula	C39 H34 N4 O7
SMILES	Oc1c(O)ccc(C2Oc3c(C(=O)C=2O)c(O)cc(O)c3)c1.n1ccc(cc1)CCc1ccncc1.n1ccc(cc1)CCc1ccncc1
Title of publication	Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids
Authors of publication	Dubey, Ritesh; Desiraju, Gautam R.
Journal of publication	IUCrJ
Year of publication	2015
Journal volume	2
Journal issue	4
Pages of publication	402 - 408
a	20.028 ± 0.003 Å
b	10.5025 ± 0.0013 Å
c	16.5786 ± 0.0018 Å
α	90°
β	108.851 ± 0.004°
γ	90°
Cell volume	3300.2 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0689
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.1007
Weighted residual factors for all reflections included in the refinement	0.1133
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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