Crystallography Open Database

Information card for entry 7248421

Preview

Coordinates	7248421.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H8 O4
Calculated formula	C12 H8 O4
SMILES	C1=CC(=O)C=CC21[C@H]1[C@H](C(=O)C=CC1=O)O2.C1=CC(=O)C=CC21[C@@H]1[C@@H](C(=O)C=CC1=O)O2
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	10.9104 ± 0.0004 Å
b	11.1907 ± 0.0004 Å
c	15.6859 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1915.17 ± 0.11 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	0.0435
Residual factor for significantly intense reflections	0.0348
Weighted residual factors for significantly intense reflections	0.0851
Weighted residual factors for all reflections included in the refinement	0.0901
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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.	7248421.cif
291246	2024-04-17	cif/ Adding structures of 7248421, 7248422 via cif-deposit CGI script.	7248421.cif