Crystallography Open Database

Information card for entry 2105328

Preview

Coordinates	2105328.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	1,3-dimethylurea
Formula	C3 H8 N2 O
Calculated formula	C3 H8 N2 O
SMILES	CNC(=O)NC
Title of publication	Thermodynamic and structural relationships between the two polymorphs of 1,3-dimethylurea
Authors of publication	Näther, Christian; Döring, Cindy; Jess, Inke; Jones, Peter G.; Taouss, Christina
Journal of publication	Acta Crystallographica Section B
Year of publication	2013
Journal volume	69
Journal issue	1
Pages of publication	70 - 76
a	11.3837 ± 0.0002 Å
b	19.6293 ± 0.0004 Å
c	4.56079 ± 0.00013 Å
α	90°
β	90°
γ	90°
Cell volume	1019.13 ± 0.04 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 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	0.0294
Residual factor for significantly intense reflections	0.0294
Weighted residual factors for significantly intense reflections	0.0803
Weighted residual factors for all reflections included in the refinement	0.0804
Goodness-of-fit parameter for all reflections included in the refinement	1.126
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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