Crystallography Open Database

Information card for entry 1542796

Preview

Coordinates	1542796.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H20 N2 O7
Calculated formula	C27 H20 N2 O7
SMILES	O1C(=C(O)C(=O)c2c(O)cc(O)cc12)c1cc(O)c(O)cc1.n1ccc(/C=C/c2ccncc2)cc1
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	21.831 ± 0.005 Å
b	12.904 ± 0.003 Å
c	15.876 ± 0.004 Å
α	90°
β	101.912 ± 0.007°
γ	90°
Cell volume	4376.1 ± 1.8 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0992
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for significantly intense reflections	0.1287
Weighted residual factors for all reflections included in the refinement	0.1497
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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