Crystallography Open Database

Information card for entry 7230117

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Structure parameters

Formula	C26 H30 N8 O4
Calculated formula	C26 H30 N8 O4
SMILES	c1(ccncc1)C(=O)NNC(=O)NC(C)(C)c1cccc(c1)C(C)(NC(=O)NNC(=O)c1ccncc1)C
Title of publication	Tailored supramolecular gel and microemulsion crystallization strategies – is isoniazid really monomorphic?
Authors of publication	Kennedy, Stuart R.; Jones, Christopher D.; Yufit, Dmitry S.; Nicholson, Catherine E.; Cooper, Sharon J.; Steed, Jonathan W.
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	10
Pages of publication	1390
a	15.8133 ± 0.0005 Å
b	15.8133 ± 0.0005 Å
c	20.5773 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	5145.6 ± 0.3 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	4
Space group number	122
Hermann-Mauguin space group symbol	I -4 2 d
Hall space group symbol	I -4 2bw
Residual factor for all reflections	0.0376
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for significantly intense reflections	0.0788
Weighted residual factors for all reflections included in the refinement	0.0814
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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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