Crystallography Open Database

Information card for entry 4108187

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Structure parameters

Formula	C61 H68 Cl5 N3 O12 S3
Calculated formula	C61 H68 Cl5 N3 O12 S3
SMILES	o1c2c3oc4c(c3ccc2c(c1C=c1[nH+]c(c(c1C)CC)C=c1[nH]c(c(c1CC)CC)=Cc1[nH+]c(c(c1CC)C)=C4)C)C.ClCCl.O.S(=O)(=O)([O-])c1ccc(cc1)C.S(=O)(=O)([O-])c1ccc(cc1)C.S(=O)(=O)(O)c1ccc(cc1)C.ClC(Cl)Cl
Title of publication	Dioxabenzosapphyrin: A New Benzodifuran-Derived Sapphyrin Analogue
Authors of publication	Dong-Gyu Cho; Patrick Plitt; Sung Kuk Kim; Vincent Lynch; Seong-Jin Hong; Chang-Hee Lee; Jonathan L. Sessler
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	10502 - 10503
a	12.1159 ± 0.0002 Å
b	16.7643 ± 0.0003 Å
c	17.162 ± 0.0004 Å
α	89.461 ± 0.001°
β	72.917 ± 0.001°
γ	71.945 ± 0.001°
Cell volume	3155.18 ± 0.11 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 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	0.1761
Residual factor for significantly intense reflections	0.0773
Weighted residual factors for significantly intense reflections	0.1503
Weighted residual factors for all reflections included in the refinement	0.189
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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