Crystallography Open Database

Information card for entry 4037408

Preview

Coordinates	4037408.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H22 O
Calculated formula	C29 H22 O
Title of publication	Spin-Delocalization in a Helical Open-Shell Hydrocarbon.
Authors of publication	Ravat, Prince; Ribar, Peter; Rickhaus, Michel; Häussinger, Daniel; Neuburger, Markus; Juríček, Michal
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	24
Pages of publication	12303 - 12317
a	6.3779 ± 0.0003 Å
b	19.36 ± 0.0008 Å
c	31.3111 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	3866.2 ± 0.3 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0546
Residual factor for significantly intense reflections	0.0311
Weighted residual factors for all reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0266
Weighted residual factors for all reflections included in the refinement	0.0309
Goodness-of-fit parameter for all reflections included in the refinement	0.8938
Diffraction radiation wavelength	1.34143 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4037408.html