Crystallography Open Database

Information card for entry 7216954

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Structure parameters

Formula	C38 H30 O4
Calculated formula	C38 H30 O4
SMILES	OC(C#CC#CC(O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.c1ccco1.c1ccco1
Title of publication	Inclusion by a diol host compound: structure and dynamics of volatile guest exchange
Authors of publication	Caira, Mino R.; Nassimbeni, Luigi R.; Toda, Fumio; Vujovic, Dejana
Journal of publication	Journal of the Chemical Society, Perkin Transactions 2
Year of publication	2001
Journal issue	11
Pages of publication	2119
a	8.3054 ± 0.0002 Å
b	15.3908 ± 0.0004 Å
c	11.452 ± 0.0003 Å
α	90°
β	94.892 ± 0.001°
γ	90°
Cell volume	1458.54 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
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	0.1043
Residual factor for significantly intense reflections	0.0587
Weighted residual factors for significantly intense reflections	0.1437
Weighted residual factors for all reflections included in the refinement	0.1679
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7216954.cif
180500	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/69.	7216954.cif
118577	2014-06-30	cif/ Adding structures of 7216953, 7216954, 7216955, 7216956 via cif-deposit CGI script.	7216954.cif