Crystallography Open Database

Information card for entry 7247840

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Coordinates	7247840.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13.5 H19 N3 O3
Calculated formula	C13.5 H19 N3 O3
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	22.0145 ± 0.0019 Å
b	16.7461 ± 0.0015 Å
c	7.9045 ± 0.0006 Å
α	90°
β	100.476 ± 0.003°
γ	90°
Cell volume	2865.5 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 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	0.107
Residual factor for significantly intense reflections	0.0506
Weighted residual factors for significantly intense reflections	0.1077
Weighted residual factors for all reflections included in the refinement	0.1354
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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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