Crystallography Open Database

Information card for entry 7243372

Preview

Coordinates	7243372.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H8 Br Cl N2 O
Calculated formula	C12 H8 Br Cl N2 O
SMILES	Brc1ccc(O)c(/C=N/c2nc(Cl)ccc2)c1
Title of publication	Tuning the mechanical flexibility of organic molecular crystals by polymorphism for flexible optical waveguides
Authors of publication	Feiler, Torvid; Bhattacharya, Biswajit; Michalchuk, Adam A. L.; Rhim, Seon-Young; Schröder, Vincent; List-Kratochvil, Emil; Emmerling, Franziska
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	34
Pages of publication	5815 - 5825
a	25.1344 ± 0.0012 Å
b	3.8736 ± 0.0001 Å
c	11.9831 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1166.68 ± 0.08 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0317
Residual factor for significantly intense reflections	0.0238
Weighted residual factors for significantly intense reflections	0.0481
Weighted residual factors for all reflections included in the refinement	0.051
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
268694 (current)	2021-09-06	cif/ Updating files of 7243371, 7243372 Original log message: Adding full bibliography for 7243371--7243372.cif.	7243372.cif
268070	2021-08-14	cif/ Adding structures of 7243371, 7243372 via cif-deposit CGI script.	7243372.cif