Crystallography Open Database

Information card for entry 4126221

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Structure parameters

Chemical name	(2,4-bis(dimethoxymethyl)cyclobutane-1,3-diyl)dibenzene
Formula	C22 H28 O4
Calculated formula	C22 H28 O4
SMILES	c1ccccc1C1C(C(OC)OC)C(c2ccccc2)C1C(OC)OC
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	9.9381 ± 0.001 Å
b	6.3564 ± 0.0006 Å
c	15.9611 ± 0.0016 Å
α	90°
β	104.214 ± 0.005°
γ	90°
Cell volume	977.4 ± 0.17 Å³
Cell temperature	190 K
Ambient diffraction temperature	190.15 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0455
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.0994
Weighted residual factors for all reflections included in the refinement	0.1056
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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.	4126221.cif
197856	2017-06-16	cif/ Adding structures of 4126221, 4126222, 4126223 via cif-deposit CGI script.	4126221.cif