Crystallography Open Database

Information card for entry 1560197

Preview

Coordinates	1560197.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H17 N
Calculated formula	C33 H17 N
SMILES	c12c3c4c5c1c1ccc2ccc3ccc4ccc5c2c1c1ccccc1c(c1ccccc1)n2
Title of publication	Synthesis of azahelicenes through Mallory reaction of imine precursors: corannulene substrates provide an exception to the rule in oxidative photocyclizations of diarylethenes
Authors of publication	Ghosh, Animesh; Csókás, Dániel; Budanović, Maja; Webster, Richard D.; Pápai, Imre; Stuparu, Mihaiela C.
Journal of publication	Chemical Science
Year of publication	2021
Journal volume	12
Journal issue	11
Pages of publication	3977 - 3983
a	9.5983 ± 0.0012 Å
b	7.4141 ± 0.0008 Å
c	28.155 ± 0.003 Å
α	90°
β	97.017 ± 0.004°
γ	90°
Cell volume	1988.6 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
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	0.2157
Residual factor for significantly intense reflections	0.079
Weighted residual factors for significantly intense reflections	0.1342
Weighted residual factors for all reflections included in the refinement	0.1857
Goodness-of-fit parameter for all reflections included in the refinement	0.982
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
263705 (current)	2021-04-05	cif/ Updating files of 1560197 Original log message: Adding full bibliography for 1560197.cif.	1560197.cif
261206	2021-01-26	cif/ Adding structures of 1560197 via cif-deposit CGI script.	1560197.cif