Crystallography Open Database

Information card for entry 7229635

Preview

Coordinates	7229635.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	C12 H22 N4 O2, C6 H6 O2
Formula	C18 H28 N4 O4
Calculated formula	C18 H28 N4 O4
SMILES	c1c(cccc1O)O.O=C1C(=C(NCCN(C)C)C1=O)NCCN(C)C
Title of publication	Polymorphism in secondary squaramides: on the importance of π-interactions involving the four membered ring
Authors of publication	Prohens, Rafel; Portell, Anna; Vallcorba, Oriol; Font-Bardia, Mercè; Bauzá, Antonio; Frontera, Antonio
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	2
Pages of publication	237
a	25.4312 ± 0.00012 Å
b	25.4312 ± 0.00012 Å
c	6.06772 ± 0.00003 Å
α	90°
β	90°
γ	90°
Cell volume	3924.27 ± 0.03 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	4
Space group number	86
Hermann-Mauguin space group symbol	P 42/n :2
Hall space group symbol	-P 4bc
Residual factor R(I) for significantly intense reflections	2.7267
Goodness-of-fit parameter for all reflections	9.52
Method of determination	powder diffraction
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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