Crystallography Open Database

Information card for entry 2023517

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Preview

Coordinates	2023517.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>exo</i>-1,2,3,5-Tetraphenyl-1a',9b'-dihydrospiro[bicyclo[3.1.0]hexane-6,1'-cyclopropa[<i>l</i>]phenanthren]-2-en-4-one
Formula	C44 H30 O
Calculated formula	C44 H30 O
SMILES	O=C1C(=C([C@]2([C@@]1([C@@]12[C@H]2c3c(c4c([C@@H]12)cccc4)cccc3)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.O=C1C(=C([C@@]2([C@]1([C@]12[C@@H]2c3c(c4c([C@H]12)cccc4)cccc3)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	Crystal structure, computational study, and Hirshfeld analysis of exo-1,2,3,5-tetraphenyl-1a',9b'-dihydrospiro[bicyclo[3.1.0]hexane-6,1′-cyclopropa[l]phenanthren]-2-en-4-one
Authors of publication	Roth, Alexander D.; Thamattoor, Dasan M.
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2025
Journal volume	81
Journal issue	6
Pages of publication	554 - 558
a	12.9873 ± 0.0003 Å
b	13.2021 ± 0.0003 Å
c	17.91 ± 0.0004 Å
α	90°
β	95.796 ± 0.001°
γ	90°
Cell volume	3055.14 ± 0.12 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1193
Residual factor for significantly intense reflections	0.0661
Weighted residual factors for significantly intense reflections	0.1575
Weighted residual factors for all reflections included in the refinement	0.208
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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