Crystallography Open Database

Information card for entry 7229637

Preview

Coordinates	7229637.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H22 N4 O2
Calculated formula	C12 H22 N4 O2
SMILES	C1(=O)C(=C(C1=O)NCCN(C)C)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	16.185 ± 0.014 Å
b	29.012 ± 0.018 Å
c	6.093 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2861 ± 4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.095
Residual factor for significantly intense reflections	0.0695
Weighted residual factors for significantly intense reflections	0.1901
Weighted residual factors for all reflections included in the refinement	0.2027
Goodness-of-fit parameter for all reflections included in the refinement	1.137
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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