Crystallography Open Database

Information card for entry 4508299

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Structure parameters

Chemical name	PC-3-86a N-(4-I-phenyl)-4-Br-F4-benzamide
Formula	C13 H5 Br F4 I N O
Calculated formula	C13 H5 Br F4 I N O
SMILES	Ic1ccc(NC(=O)c2c(F)c(F)c(Br)c(F)c2F)cc1
Title of publication	Establishing a Hierarchy of Halogen Bonding by Engineering Crystals without Disorder
Authors of publication	Aaker Christer B.; Chopade, Prashant D.; Desper, John
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	9
Pages of publication	4145
a	7.1847 ± 0.0007 Å
b	25.234 ± 0.003 Å
c	8.0401 ± 0.0008 Å
α	90°
β	107.157 ± 0.005°
γ	90°
Cell volume	1392.8 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
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	0.0692
Residual factor for significantly intense reflections	0.0525
Weighted residual factors for significantly intense reflections	0.1269
Weighted residual factors for all reflections included in the refinement	0.1387
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4508299.cif
179618	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/82.	4508299.cif
88994	2013-10-09	cif/ Adding structures of 4508292, 4508293, 4508294, 4508295, 4508296, 4508297, 4508298, 4508299, 4508300, 4508301, 4508302 via cif-deposit CGI script.	4508299.cif