Crystallography Open Database

Information card for entry 7248422

Preview

Coordinates	7248422.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H12 O4
Calculated formula	C20 H12 O4
SMILES	c12c(C(=O)C=C[C@]31[C@H]1[C@H](C(=O)c4c(C1=O)cccc4)O3)cccc2.c12c(C(=O)C=C[C@@]31[C@@H]1[C@@H](C(=O)c4c(C1=O)cccc4)O3)cccc2
Title of publication	Photolytic splitting of homodimeric quinone-derived oxetanes studied by ultrafast transient absorption spectroscopy and quantum chemistry.
Authors of publication	Blasco-Brusola, Alejandro; Tamarit, Lorena; Navarrete-Miguel, Miriam; Roca-Sanjuán, Daniel; Miranda, Miguel A.; Vayá, Ignacio
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2024
Journal volume	26
Journal issue	17
Pages of publication	13489 - 13496
a	8.1365 ± 0.0005 Å
b	20.6845 ± 0.0012 Å
c	8.5612 ± 0.0004 Å
α	90°
β	97.619 ± 0.002°
γ	90°
Cell volume	1428.12 ± 0.14 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	0.0429
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0887
Weighted residual factors for all reflections included in the refinement	0.0933
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation probe	x-ray
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
291698 (current)	2024-05-05	cif/ Updating files of 7248421, 7248422 Original log message: Adding full bibliography for 7248421--7248422.cif.	7248422.cif
291246	2024-04-17	cif/ Adding structures of 7248421, 7248422 via cif-deposit CGI script.	7248422.cif