Crystallography Open Database

Information card for entry 7208692

7208691 << 7208692 >> 7208693

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Coordinates	7208692.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H17 Na O6
Calculated formula	C21 H17 Na O6
SMILES	[O-]C(=O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.[Na+]
Title of publication	Polymorphism in co-crystals: a metastable form of the ionic co-crystal 2 HBz·1 NaBz crystallised by flash evaporation
Authors of publication	Butterhof, Christian; Bärwinkel, Kilian; Senker, Jürgen; Breu, Josef
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	20
Pages of publication	6744
a	6.8912 ± 0.0014 Å
b	12.082 ± 0.002 Å
c	13.372 ± 0.003 Å
α	109.97 ± 0.03°
β	100.51 ± 0.03°
γ	103.88 ± 0.03°
Cell volume	972.3 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.1643
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.092
Weighted residual factors for all reflections included in the refinement	0.1309
Goodness-of-fit parameter for all reflections included in the refinement	0.765
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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