Crystallography Open Database

Information card for entry 7231458

Preview

Coordinates	7231458.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H8 Br2 F4 N2
Calculated formula	C18 H8 Br2 F4 N2
Title of publication	Thermal expansion along one-dimensional chains and two-dimensional sheets within co-crystals based on halogen or hydrogen bonds
Authors of publication	Hutchins, Kristin M.; Unruh, Daniel K.; Carpenter, Dontrell D.; Groeneman, Ryan H.
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	45
Pages of publication	7232
a	15.1069 ± 0.0005 Å
b	5.2772 ± 0.0002 Å
c	11.2674 ± 0.0004 Å
α	90°
β	111.344 ± 0.002°
γ	90°
Cell volume	836.65 ± 0.05 Å³
Cell temperature	249 ± 2 K
Ambient diffraction temperature	249 ± 2 K
Number of distinct elements	5
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	0.0498
Residual factor for significantly intense reflections	0.0294
Weighted residual factors for significantly intense reflections	0.0584
Weighted residual factors for all reflections included in the refinement	0.0641
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
229133 (current)	2019-11-17	cif/ Updating files of 7231456, 7231457, 7231458, 7231459, 7231460, 7231461, 7231462, 7231463, 7231464, 7231465, 7231466, 7231467, 7231468, 7231469, 7231470 Original log message: Adding full bibliography for 7231456--7231470.cif.	7231458.cif
210247	2018-08-31	cif/ Adding structures of 7231456, 7231457, 7231458, 7231459, 7231460, 7231461, 7231462, 7231463, 7231464, 7231465, 7231466, 7231467, 7231468, 7231469, 7231470 via cif-deposit CGI script.	7231458.cif