Crystallography Open Database

Information card for entry 7130933

Preview

Coordinates	7130933.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H18 O2
Calculated formula	C16 H18 O2
SMILES	O=C1CCC[C@]2([C@@H]3OCC[C@@H]3[C@@H]12)c1ccccc1.O=C1CCC[C@@]2([C@H]3OCC[C@H]3[C@H]12)c1ccccc1
Title of publication	From energy transfer to electron transfer photocatalysis (PenT→ PET): oxidative cyclobutane cleavage alters the product composition
Authors of publication	Lefarth, Jens; Haseloer, Alexander; Kletsch, Lukas; Klein, Axel; Neudörfl, Jörg-Martin; Griesbeck, Axel
Journal of publication	Chemical Communications
Year of publication	2022
a	7.7154 ± 0.0002 Å
b	15.679 ± 0.0005 Å
c	20.7193 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2506.41 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0548
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for significantly intense reflections	0.1413
Weighted residual factors for all reflections included in the refinement	0.1432
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
278862 (current)	2022-10-29	cif/ Adding structures of 7130929, 7130930, 7130931, 7130932, 7130933 via cif-deposit CGI script.	7130933.cif