Crystallography Open Database

Information card for entry 7209249

7209248 << 7209249 >> 7209250

Preview

Structure parameters

Common name	N,N'-diphenylurea
Chemical name	N,N'-diphenylurea
Formula	C13 H12 N2 O
Calculated formula	C13 H12 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	9.09 ± 0.002 Å
b	10.372 ± 0.002 Å
c	11.77 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1109.7 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
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	0.044
RFsqd	0.054
Goodness-of-fit parameter for all reflections included in the refinement	2.348
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
301863 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure.	7209249.cif
180423	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.	7209249.cif
75543	2013-03-10	cif/ Adding structures of 7209247, 7209248, 7209249 via cif-deposit CGI script.	7209249.cif