Crystallography Open Database

Information card for entry 7105677

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Structure parameters

Formula	C65 H53 F15 N4 O11 S3
Calculated formula	C65 H53 F15 N4 O11 S3
SMILES	c12cc(ccc1)C(=C(C(=O)OCC)C(=O)OCC)c1ccc(C(=c3ccc(C(=c4ccc(=C(c5ccc(C2=C(C(=O)OCC)C(=O)OCC)[nH]5)c2c(c(c(c(c2F)F)F)F)F)[nH]4)c2c(c(c(c(c2F)F)F)F)F)n3)c2c(c(c(c(c2F)F)F)F)F)[nH]1.O=S(C)C.O=S(C)C.O=S(C)C
Title of publication	meso-Alkylidene (m-benzi)pentaphyrin : A modified pentaphyrin bearing exocyclic double bonds at meso-positions
Authors of publication	Chang-Hee Lee; Daniel Gryko; Youngmee Kim.; Sung-Jin Kim.; Seong-Doo Jeong.; Agnieszka Nowak-Krol
Journal of publication	Chem.Commun.
Year of publication	2010
Journal volume	46
Pages of publication	8737
a	14.019 ± 0.0014 Å
b	14.8954 ± 0.0015 Å
c	17.1725 ± 0.0017 Å
α	71.256 ± 0.002°
β	74.778 ± 0.002°
γ	85.907 ± 0.002°
Cell volume	3276.3 ± 0.6 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2077
Residual factor for significantly intense reflections	0.0848
Weighted residual factors for significantly intense reflections	0.1911
Weighted residual factors for all reflections included in the refinement	0.2226
Goodness-of-fit parameter for all reflections included in the refinement	0.861
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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