Crystallography Open Database

Information card for entry 2243249

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Structure parameters

Chemical name	[3,4-Bis(phenylethynyl)cyclobutane-1,2-diyl]bis(pyridin-2-ylmethanone)
Formula	C32 H22 N2 O2
Calculated formula	C32 H22 N2 O2
SMILES	O=C([C@@H]1[C@@H](C#Cc2ccccc2)[C@H]([C@@H]1C(=O)c1ncccc1)C#Cc1ccccc1)c1ncccc1
Title of publication	Crystal structures of (<i>E</i>)-5-(4-methylphenyl)-1-(pyridin-2-yl)pent-2-en-4-yn-1-one and [3,4-bis(phenylethynyl)cyclobutane-1,2-diyl]bis(pyridin-2-ylmethanone)
Authors of publication	Ushakov, Ivan E.; Odin, Ivan S.; Gloukhov, Pavel A.; Golovanov, Alexander A.; Dorovatovskii, Pavel V.; Vologzhanina, Anna V.
Journal of publication	Acta Crystallographica Section E
Year of publication	2020
Journal volume	76
Journal issue	2
Pages of publication	192 - 196
a	12.272 ± 0.003 Å
b	18.72 ± 0.004 Å
c	11.425 ± 0.002 Å
α	90°
β	115.85 ± 0.003°
γ	90°
Cell volume	2362.1 ± 0.9 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1222
Residual factor for significantly intense reflections	0.0563
Weighted residual factors for significantly intense reflections	0.1072
Weighted residual factors for all reflections included in the refinement	0.1297
Goodness-of-fit parameter for all reflections included in the refinement	0.992
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
246861 (current)	2020-01-15	cif/ hkl/ Adding structures of 2243248, 2243249 via cif-deposit CGI script.	2243249.cif 2243249.hkl