Crystallography Open Database

Information card for entry 7209247

7209246 << 7209247 >> 7209248

Preview

Coordinates	7209247.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	N-methylurea
Chemical name	N-methylurea
Formula	C2 H6 N2 O
Calculated formula	C2 H6 N2 O
Title of publication	A comparison of electron density from Hirshfeld-atom refinement, X-ray wavefunction refinement and multipole refinement on three urea derivatives
Authors of publication	Chęcińska, Lilianna; Morgenroth, Wolfgang; Paulmann, Carsten; Jayatilaka, Dylan; Dittrich, Birger
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	11
Pages of publication	2084
a	6.741 ± 0.001 Å
b	6.743 ± 0.001 Å
c	8.58 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	390 ± 0.12 Å³
Cell temperature	8 ± 2 K
Ambient diffraction temperature	8 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.027
Residual factor for significantly intense reflections	0.027
Weighted residual factors for all reflections included in the refinement	0.058
RFsqd	0.051
Goodness-of-fit parameter for all reflections included in the refinement	1.485
Diffraction radiation wavelength	0.5166 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180423 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/92.	7209247.cif
75543	2013-03-10	cif/ Adding structures of 7209247, 7209248, 7209249 via cif-deposit CGI script.	7209247.cif