Crystallography Open Database

Information card for entry 7247839

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Coordinates	7247839.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H40 N6 O6
Calculated formula	C28 H40 N6 O6
Title of publication	The design of a series of cocrystals featuring dicarboxylic acid with a modified isoniazid derivative
Authors of publication	Scheepers, Matthew C.; Lemmerer, Andreas
Journal of publication	CrystEngComm
Year of publication	2024
Journal volume	26
Journal issue	3
Pages of publication	268 - 276
a	7.9554 ± 0.0004 Å
b	13.7715 ± 0.0008 Å
c	14.6005 ± 0.0008 Å
α	72.874 ± 0.003°
β	75.014 ± 0.003°
γ	84.453 ± 0.003°
Cell volume	1476.32 ± 0.14 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	0.0783
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.1317
Weighted residual factors for all reflections included in the refinement	0.149
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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