Crystallography Open Database

Information card for entry 8104589

Preview

Coordinates	8104589.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	<i>N</i>'-(butan-2-ylidene)pyridine-4-carbohydrazide hydrate
Formula	C20 H28 N6 O3
Calculated formula	C20 H28 N6 O3
Title of publication	The crystal structure of (E)-N′-(butan-2-ylidene)isonicotinohydrazide 0.5 hydrate C10H13N3O·0.5H2O
Authors of publication	Setshedi, Itumeleng B.; Lemmerer, Andreas; Smith, Mark G.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	6
Pages of publication	1295 - 1296
a	19.9676 ± 0.0019 Å
b	8.4674 ± 0.0007 Å
c	12.4082 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2097.9 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	41
Hermann-Mauguin space group symbol	A e a 2
Hall space group symbol	A 2 -2ab
Residual factor for all reflections	0.0307
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.0839
Weighted residual factors for all reflections included in the refinement	0.0849
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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

Version history

Revision	Date	Message	Files
273093 (current)	2022-02-22	cif/ Adding structures of 8104589 via cif-deposit CGI script.	8104589.cif