Crystallography Open Database

Information card for entry 1545757

Preview

Coordinates	1545757.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	12-(dibromomethylene)pleiaden-7-one
Formula	C19 H10 Br2 O
Calculated formula	C19 H10 Br2 O
SMILES	O=C1c2c(C(=C(Br)Br)c3cccc4cccc1c34)cccc2
Title of publication	Synthesis, Structure, and Properties of Tetrabenzo[7]circulene.
Authors of publication	Gu, Xiao; Li, Huiyan; Shan, Bowen; Liu, Zhifeng; Miao, Qian
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	9
Pages of publication	2246 - 2249
a	17.7623 ± 0.0008 Å
b	7.2919 ± 0.0004 Å
c	23.6434 ± 0.0011 Å
α	90°
β	102.092 ± 0.0014°
γ	90°
Cell volume	2994.4 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
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	0.0289
Residual factor for significantly intense reflections	0.0258
Weighted residual factors for significantly intense reflections	0.0639
Weighted residual factors for all reflections included in the refinement	0.0652
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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