Crystallography Open Database

Information card for entry 7227880

Preview

Coordinates	7227880.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(4-(dimethylamino)-3-iodophenyl)(3-iodo-4-(methylamino)phenyl)methanone
Formula	C16 H16 I2 N2 O
Calculated formula	C16 H16 I2 N2 O
SMILES	N(C)c1c(I)cc(C(=O)c2ccc(N(C)C)c(I)c2)cc1
Title of publication	Halogen-bonded dimers and ribbons from the self-assembly of 3-halobenzophenones
Authors of publication	Vaz, Patrícia A. A. M.; Rocha, João; Silva, Artur M. S.; Guieu, Samuel
Journal of publication	CrystEngComm
Year of publication	2017
Journal volume	19
Journal issue	16
Pages of publication	2202
a	12.2967 ± 0.0005 Å
b	9.6212 ± 0.0005 Å
c	14.0625 ± 0.0006 Å
α	90°
β	96.74 ± 0.002°
γ	90°
Cell volume	1652.22 ± 0.13 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0344
Residual factor for significantly intense reflections	0.0241
Weighted residual factors for significantly intense reflections	0.0471
Weighted residual factors for all reflections included in the refinement	0.0504
Goodness-of-fit parameter for all reflections included in the refinement	1.117
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
196380 (current)	2017-05-06	cif/ Updating files of 7227876, 7227877, 7227878, 7227879, 7227880, 7227881 Original log message: Adding full bibliography for 7227876--7227881.cif.	7227880.cif
194369	2017-03-21	cif/ Adding structures of 7227876, 7227877, 7227878, 7227879, 7227880, 7227881 via cif-deposit CGI script.	7227880.cif