Crystallography Open Database

Information card for entry 1515993

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Structure parameters

Formula	C29 H20 O
Calculated formula	C29 H20 O
SMILES	O=C1C(=C(C(=C1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	Exploring cyclopentadienone antiaromaticity: charge density studies of various tetracyclones.
Authors of publication	Pal, Rumpa; Mukherjee, Somnath; Chandrasekhar, S.; Guru Row, T. N.
Journal of publication	The journal of physical chemistry. A
Year of publication	2014
Journal volume	118
Journal issue	19
Pages of publication	3479 - 3489
a	24.2504 ± 0.0002 Å
b	8.1885 ± 0.0001 Å
c	21.5299 ± 0.0003 Å
α	90°
β	110.491 ± 0.001°
γ	90°
Cell volume	4004.78 ± 0.09 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.051
Residual factor for significantly intense reflections	0.028
Weighted residual factors for all reflections included in the refinement	0.058
Goodness-of-fit parameter for all reflections included in the refinement	1.272
Diffraction radiation probe	x-ray
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1515993.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1515993.cif
119220	2014-07-05	cif/ Updating files of 1515993 Original log message: Adding full bibliography for 1515993.cif.	1515993.cif
112947	2014-05-07	cif/ Adding structures of 1515993 via cif-deposit CGI script.	1515993.cif