Crystallography Open Database

Information card for entry 2021674

2021673 << 2021674 >> 2021675

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Structure parameters

Chemical name	2,5-Bis[3-(4-bromophenyl)prop-2-yn-1-ylidene]cyclopentanone
Formula	C23 H14 Br2 O
Calculated formula	C23 H14 Br2 O
SMILES	Brc1ccc(C#C/C=C\2C(=O)C(=C\C#Cc3ccc(Br)cc3)\CC2)cc1
Title of publication	Peculiarities of supramolecular organization of cyclic ketones with vinylacetylene fragments
Authors of publication	Eugenia D. Voronova; Alexander A. Golovanov; Ivan S. Odin; Maksim A. Anisimov; Pavel V. Dorovatovskii; Yan V. Zubavichus; Anna V. Vologzhanina
Journal of publication	Acta Crystallographica, Section C
Year of publication	2018
Journal volume	74
Journal issue	12
Pages of publication	1674 - 1683
a	7.098 ± 0.003 Å
b	42.72 ± 0.02 Å
c	6.135 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1860.3 ± 1.5 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	4
Space group number	39
Hermann-Mauguin space group symbol	A e m 2
Hall space group symbol	A 2 -2b
Residual factor for all reflections	0.0966
Residual factor for significantly intense reflections	0.0635
Weighted residual factors for significantly intense reflections	0.1478
Weighted residual factors for all reflections included in the refinement	0.1649
Goodness-of-fit parameter for all reflections included in the refinement	0.969
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
216070 (current)	2019-06-18	cif/ hkl/ Adding structures of 2021674 via cif-deposit CGI script.	2021674.cif 2021674.hkl