Crystallography Open Database

Information card for entry 2241973

2241972 << 2241973 >> 2241974

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Coordinates	2241973.cif
Structure factors	2241973.hkl
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(6<i>E</i>,20<i>E</i>)-3,24-Difluoro-13,14,28,29-tetrahydro-5<i>H</i>,\ 22<i>H</i>-tetrabenzo[<i>e</i>,<i>j</i>,<i>p</i>,<i>u</i>] [1,4,12,15]tetraoxacyclodocosine-5,22-dione
Formula	C34 H26 F2 O6
Calculated formula	C34 H26 F2 O6
SMILES	Fc1cc2C(=O)C=Cc3c(OCCOc4c(C=CC(=O)c5c(OCCOc2cc1)ccc(F)c5)cccc4)cccc3
Title of publication	Crystal structure of (6<i>E</i>,20<i>E</i>)-3,24-difluoro-13,14,28,29-tetrahydro-5<i>H</i>,22<i>H</i>-tetrabenzo[<i>e</i>,<i>j</i>,<i>p</i>,<i>u</i>][1,4,12,15]tetraoxacyclodocosine-5,22-dione
Authors of publication	Mohamed, Shaaban K.; Akkurt, Mehmet; Hawaiz, Farouq E.; Ayoob, Mzgin M.; Hosten, Eric
Journal of publication	Acta Crystallographica Section E
Year of publication	2017
Journal volume	73
Journal issue	1
Pages of publication	13 - 16
a	16.2618 ± 0.0007 Å
b	11.6708 ± 0.0005 Å
c	14.7359 ± 0.0007 Å
α	90°
β	96.945 ± 0.002°
γ	90°
Cell volume	2776.2 ± 0.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 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	0.0581
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.0941
Weighted residual factors for all reflections included in the refinement	0.1058
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
188985 (current)	2016-12-07	cif/ hkl/ Adding structures of 2241973 via cif-deposit CGI script.	2241973.cif 2241973.hkl