Crystallography Open Database

Information card for entry 7716187

Preview

Coordinates	7716187.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H7 Br O2
Calculated formula	C14 H7 Br O2
SMILES	c1(cccc2C(=O)c3ccccc3C(=O)c12)Br
Title of publication	Extremely stable system of 1-haloselanyl-anthraquinones: experimental and theoretical investigations.
Authors of publication	Ogawa, Naoki; Suzuki, Nobuhiro; Katsura, Yoshifumi; Minoura, Mao; Nakanishi, Waro; Hayashi, Satoko
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2024
Journal volume	53
Journal issue	24
Pages of publication	10099 - 10112
a	7.7673 ± 0.0008 Å
b	3.9545 ± 0.0004 Å
c	16.7397 ± 0.0017 Å
α	90°
β	94.654 ± 0.004°
γ	90°
Cell volume	512.48 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.036
Residual factor for significantly intense reflections	0.0298
Weighted residual factors for significantly intense reflections	0.0661
Weighted residual factors for all reflections included in the refinement	0.0689
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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
293006 (current)	2024-07-05	cif/ Updating files of 7716186, 7716187, 7716188, 7716189 Original log message: Adding full bibliography for 7716186--7716189.cif.	7716187.cif
292076	2024-05-29	cif/ Adding structures of 7716186, 7716187, 7716188, 7716189 via cif-deposit CGI script.	7716187.cif