Crystallography Open Database

Information card for entry 7229638

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Structure parameters

Chemical name	N,N?-bis(2-(dimethylamino)ethyl)squaramide
Formula	C12 H22 N4 O2
Calculated formula	C12 H22 N4 O2
SMILES	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	6.0552 ± 0.0003 Å
b	14.4565 ± 0.0008 Å
c	15.8765 ± 0.0009 Å
α	90°
β	97.773 ± 0.002°
γ	90°
Cell volume	1377.01 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0531
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.1136
Weighted residual factors for all reflections included in the refinement	0.1215
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7229638.cif
229002	2019-11-17	cif/ Updating files of 7229635, 7229636, 7229637, 7229638 Original log message: Adding full bibliography for 7229635--7229638.cif.	7229638.cif
203849	2017-12-01	cif/ Adding structures of 7229635, 7229636, 7229637, 7229638 via cif-deposit CGI script.	7229638.cif