Crystallography Open Database

Information card for entry 7216706

Preview

Coordinates	7216706.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Urea : 4,4'bipyridine Form II
Formula	C11 H12 N4 O
Calculated formula	C11 H12 N4 O
SMILES	c1cc(ccn1)c1ccncc1.C(=O)(N)N
Title of publication	Polymorphism in cocrystals of urea:4,4′-bipyridine and salicylic acid:4,4′-bipyridine
Authors of publication	Tothadi, Srinu
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	32
Pages of publication	7587
a	25.07 ± 0.004 Å
b	9.1849 ± 0.0015 Å
c	4.5943 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1057.9 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.064
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for significantly intense reflections	0.131
Weighted residual factors for all reflections included in the refinement	0.1371
Goodness-of-fit parameter for all reflections included in the refinement	1.141
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
180498 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/67.	7216706.cif
121626	2014-08-08	cif/ Updating files of 7216705, 7216706, 7216707, 7216708 Original log message: Adding full bibliography for 7216705--7216708.cif.	7216706.cif
117975	2014-06-23	cif/ Adding structures of 7216705, 7216706, 7216707, 7216708 via cif-deposit CGI script.	7216706.cif