Crystallography Open Database

Information card for entry 4126222

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Structure parameters

Common name	cinnamaldehyde N-(4-pyridyl)imine
Formula	C14 H12 N2
Calculated formula	C14 H12 N2
SMILES	N(=C\C=C\c1ccccc1)/c1ccncc1
Title of publication	Supramolecular Construction of an Aldehyde-Cyclobutane via the Solid State: Combining Reversible Imine Formation and Metal-Organic Self-Assembly.
Authors of publication	Oburn, Shalisa M.; Swenson, Dale C.; Mariappan, S. V. Santhana; MacGillivray, Leonard R.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
a	6.7813 ± 0.0019 Å
b	7.436 ± 0.002 Å
c	22.969 ± 0.006 Å
α	90°
β	94.241 ± 0.005°
γ	90°
Cell volume	1155.1 ± 0.5 Å³
Cell temperature	298 K
Ambient diffraction temperature	298.15 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0615
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.0984
Weighted residual factors for all reflections included in the refinement	0.1087
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4126222.cif
197856	2017-06-16	cif/ Adding structures of 4126221, 4126222, 4126223 via cif-deposit CGI script.	4126222.cif