Crystallography Open Database

Information card for entry 7101970

7101969 << 7101970 >> 7101971

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Coordinates	7101970.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H24 N2 O6
Calculated formula	C22 H24 N2 O6
SMILES	c1(ccc(cc1)O)C(=O)O.n1c(c(nc(c1C)C)C)C.c1(ccc(cc1)O)C(=O)O
Title of publication	Supramolecular synthon polymorphism in 2 : 1 co-crystal of 4-hydroxybenzoic acid and 2,3,5,6-tetramethylpyrazine
Authors of publication	Sreekanth, B. R.; Vishweshwar, Peddy; Vyas, K.
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2007
Journal issue	23
Pages of publication	2375 - 2377
a	10.5495 ± 0.0011 Å
b	10.3154 ± 0.0009 Å
c	10.2205 ± 0.0011 Å
α	90°
β	109.904 ± 0.004°
γ	90°
Cell volume	1045.8 ± 0.2 Å³
Cell temperature	298 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 significantly intense reflections	0.05
Weighted residual factors for all reflections included in the refinement	0.074
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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