Crystallography Open Database

Information card for entry 1546763

Preview

Coordinates	1546763.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H10 Br2 F2
Calculated formula	C22 H10 Br2 F2
SMILES	Brc1c2c(c(F)cc1)c1c(ccc3c1c1c(F)ccc(Br)c1cc3)cc2
Title of publication	Configurational Stability of [5]Helicenes.
Authors of publication	Ravat, Prince; Hinkelmann, Rahel; Steinebrunner, David; Prescimone, Alessandro; Bodoky, Ina; Juríček, Michal
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	14
Pages of publication	3707 - 3710
a	8.9382 ± 0.0008 Å
b	12.8773 ± 0.0012 Å
c	14.7873 ± 0.0014 Å
α	90.81 ± 0.004°
β	94.233 ± 0.003°
γ	99.34 ± 0.003°
Cell volume	1674.3 ± 0.3 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0617
Residual factor for significantly intense reflections	0.0614
Weighted residual factors for all reflections	0.1696
Weighted residual factors for significantly intense reflections	0.1695
Weighted residual factors for all reflections included in the refinement	0.1696
Goodness-of-fit parameter for all reflections included in the refinement	1.0183
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
199564 (current)	2017-08-05	cif/ Adding structures of 1546763 via cif-deposit CGI script.	1546763.cif