Crystallography Open Database

Information card for entry 7243371

Preview

Coordinates	7243371.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H8 Br Cl N2 O
Calculated formula	C12 H8 Br Cl N2 O
SMILES	Brc1cc(/C=N/c2nc(Cl)ccc2)c(O)cc1
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	4.4398 ± 0.0003 Å
b	19.0129 ± 0.0011 Å
c	13.8958 ± 0.001 Å
α	90°
β	92.18 ± 0.003°
γ	90°
Cell volume	1172.14 ± 0.13 Å³
Cell temperature	149.59 K
Ambient diffraction temperature	149.59 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	0.0747
Residual factor for significantly intense reflections	0.0576
Weighted residual factors for significantly intense reflections	0.1428
Weighted residual factors for all reflections included in the refinement	0.1548
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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.	7243371.cif
268070	2021-08-14	cif/ Adding structures of 7243371, 7243372 via cif-deposit CGI script.	7243371.cif