Crystallography Open Database

Information card for entry 7228241

Preview

Coordinates	7228241.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H26 N2 O5
Calculated formula	C22 H26 N2 O5
SMILES	c1c(O)ccc(c1)CCNC1=C(NCCc2ccc(O)cc2)C(=O)C1=O.C(O)C
Title of publication	A combined crystallographic and theoretical study of weak intermolecular interactions in crystalline squaric acid esters and amides
Authors of publication	Prohens, Rafel; Frontera, Antonio; Portell, Anna; Font-Bardia, Merce; Bauza, Antonio
Journal of publication	CrystEngComm
Year of publication	2017
a	46.922 ± 0.005 Å
b	6.086 ± 0.004 Å
c	7.467 ± 0.008 Å
α	90°
β	92.72 ± 0.06°
γ	90°
Cell volume	2130 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.1222
Residual factor for significantly intense reflections	0.0758
Weighted residual factors for significantly intense reflections	0.2012
Weighted residual factors for all reflections included in the refinement	0.2424
Goodness-of-fit parameter for all reflections included in the refinement	0.973
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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