Crystallography Open Database

Information card for entry 7210013

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Structure parameters

Chemical name	hexa-2,4-diyne-1,6-diyl bis(4-fluorophenylcarbonate)'
Formula	C20 H12 F2 O6
Calculated formula	C20 H12 F2 O6
SMILES	C(#CCOC(=O)Oc1ccc(cc1)F)C#CCOC(=O)Oc1ccc(cc1)F
Title of publication	H/F isosteric substitution to attest different equi-energetic molecular conformations in crystals
Authors of publication	Dikundwar, Amol G.; Venkateswarlu, Ch.; Chandrakala, R. N.; Chandrasekaran, Srinivasan; Row, Tayur N. Guru
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	27
Pages of publication	5403
a	9.6359 ± 0.0009 Å
b	23.748 ± 0.002 Å
c	7.268 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1663.2 ± 0.3 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	4
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0508
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.1015
Weighted residual factors for all reflections included in the refinement	0.1092
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
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.	7210013.cif
180431	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 7/21/00.	7210013.cif
86901	2013-07-12	cif/ Adding structures of 7210009, 7210010, 7210011, 7210012, 7210013 via cif-deposit CGI script.	7210013.cif