Crystallography Open Database

Information card for entry 7051949

7051948 << 7051949 >> 7051950

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Structure parameters

Formula	C70 H62 Br6 O12
Calculated formula	C70 H62 Br6 O12
SMILES	Brc1cc2c(c(Cc3c(OC(=O)C)c(Cc4c(OC(=O)C)c(Cc5c(OC(=O)C)c(Cc6c(OC(=O)C)c(Cc7c(OC(=O)C)c(C2)cc(Br)c7)cc(Br)c6)cc(Br)c5)cc(Br)c4)cc(Br)c3)c1)OC(=O)C.c1(cc(C)ccc1)C.c1(cc(ccc1)C)C
Title of publication	Self-organised nano-arrays of p-phosphonic acid functionalised higher order calixarenes
Authors of publication	Clark, Thomas E.; Makha, Mohamed; Sobolev, Alexandre N.; Su, Dian; Rohrs, Henry; Gross, Michael L.; Atwood, Jerry L.; Raston, Colin L.
Journal of publication	New Journal of Chemistry
Year of publication	2008
Journal volume	32
Journal issue	9
Pages of publication	1478
a	11.347 ± 0.002 Å
b	12.878 ± 0.002 Å
c	13.849 ± 0.002 Å
α	112.802 ± 0.002°
β	98.427 ± 0.002°
γ	110.792 ± 0.002°
Cell volume	1646.6 ± 0.5 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.072
Residual factor for significantly intense reflections	0.0488
Weighted residual factors for significantly intense reflections	0.1251
Weighted residual factors for all reflections included in the refinement	0.1356
Goodness-of-fit parameter for all reflections included in the refinement	1.008
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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