Crystallography Open Database

Information card for entry 7209248

7209247 << 7209248 >> 7209249

Preview

Coordinates	7209248.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	N-phenylurea
Chemical name	N-phenylurea
Formula	C7 H8 N2 O
Calculated formula	C7 H8 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	4.634 ± 0.001 Å
b	5.292 ± 0.001 Å
c	13.943 ± 0.003 Å
α	90°
β	95.57 ± 0.03°
γ	90°
Cell volume	340.31 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.021
Residual factor for significantly intense reflections	0.02
Weighted residual factors for all reflections included in the refinement	0.04
RFsqd	0.028
Goodness-of-fit parameter for all reflections included in the refinement	2.072
Diffraction radiation wavelength	0.6 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.	7209248.cif
75543	2013-03-10	cif/ Adding structures of 7209247, 7209248, 7209249 via cif-deposit CGI script.	7209248.cif