Crystallography Open Database

Information card for entry 4023526

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Structure parameters

Formula	C57 H40 Br4 O4
Calculated formula	C57 H40 Br4 O4
SMILES	Brc1ccc2c3c4c(OCC5(COc3ccc2c1)COc1c(c2ccc(Br)cc2cc1)c1c(OC5)ccc2c1ccc(Br)c2)ccc1c4ccc(Br)c1.c1ccccc1.c1ccccc1
Title of publication	Synthesis and Structure of Spirocyclic Tetraethers Derived from [1,1'-Binaphthalene]-2,2'-diol and Pentaerythritol
Authors of publication	Tao Tu; Thierry Maris; James D. Wuest
Journal of publication	Journal of Organic Chemistry
Year of publication	2008
Journal volume	73
Pages of publication	5255 - 5263
a	12.5871 ± 0.0009 Å
b	15.7329 ± 0.0011 Å
c	23.1693 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	4588.3 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.032
Residual factor for significantly intense reflections	0.0314
Weighted residual factors for significantly intense reflections	0.0803
Weighted residual factors for all reflections included in the refinement	0.0807
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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