Crystallography Open Database

Information card for entry 7217205

Preview

Coordinates	7217205.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,4-Dibromotetrafluorobenzene N-Methylacetamide
Formula	C9 H7 Br2 F4 N O
Calculated formula	C9 H7 Br2 F4 N O
Title of publication	Orthogonal halogen and hydrogen bonds involving a peptide bond model
Authors of publication	Vasylyeva, Vera; Nayak, Susanta K.; Terraneo, Giancarlo; Cavallo, Gabriella; Metrangolo, Pierangelo; Resnati, Giuseppe
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	35
Pages of publication	8102
a	5.8653 ± 0.0003 Å
b	9.0752 ± 0.0005 Å
c	22.3773 ± 0.0013 Å
α	90°
β	95.126 ± 0.003°
γ	90°
Cell volume	1186.35 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0462
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for significantly intense reflections	0.0955
Weighted residual factors for all reflections included in the refinement	0.1103
Goodness-of-fit parameter for all reflections included in the refinement	1.173
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180503 (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 7/21/72.	7217205.cif
123389	2014-09-08	cif/ Updating files of 7217203, 7217204, 7217205, 7217206, 7217207, 7217208, 7217209 Original log message: Adding full bibliography for 7217203--7217209.cif.	7217205.cif
120763	2014-07-25	cif/ Adding structures of 7217203, 7217204, 7217205, 7217206, 7217207, 7217208, 7217209 via cif-deposit CGI script.	7217205.cif