Crystallography Open Database

Information card for entry 8000496

Preview

Coordinates	8000496.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	3,3',6,6'-tetramethoxybianthrone
Chemical name	3,3',6,6'-tetramethoxy-10H,10'H-[9,9'-bianthracenylidene]-10,10'-dione
Formula	C32 H24 O6
Calculated formula	C32 H24 O6
Title of publication	Biradicaloid Behavior of a Twisted Double Bond.
Authors of publication	Hamamoto, Yosuke; Hirao, Yasukazu; Kubo, Takashi
Journal of publication	The journal of physical chemistry letters
Year of publication	2021
Journal volume	12
Journal issue	19
Pages of publication	4729 - 4734
a	11.5969 ± 0.0005 Å
b	13.4458 ± 0.0006 Å
c	15.9778 ± 0.0009 Å
α	90°
β	107.103 ± 0.008°
γ	90°
Cell volume	2381.2 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0533
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.1003
Weighted residual factors for all reflections included in the refinement	0.107
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
265762 (current)	2021-06-04	cif/ Updating files of 8000496, 8000497 Original log message: Adding full bibliography for 8000496--8000497.cif.	8000496.cif
265195	2021-05-14	cif/ Adding structures of 8000496, 8000497 via cif-deposit CGI script.	8000496.cif