Crystallography Open Database

Information card for entry 7114638

Preview

Coordinates	7114638.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C67 H72 N2 O12
Calculated formula	C67 H72 N2 O12
SMILES	O(c1cc2Cc3c(cc(Cc4c(OC)cc(Cc5c(OC)cc(Cc6c(OC)cc(Cc1cc2OC)c(OC)c6)c(OC)c5)c(OC)c4)c(c3)c1ccc(cc1)C(=O)N1CCC[C@H]1CO)c1ccc(cc1)C(=O)N1CCC[C@H]1CO)C
Title of publication	Enantiopure pillar[5]arene active domains within a homochiral metal-organic framework
Authors of publication	Nathan L. Strutt; Huacheng Zhang; J. Fraser Stoddart
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	7455
a	12.9346 ± 0.0018 Å
b	11.7299 ± 0.0011 Å
c	21.685 ± 0.003 Å
α	90°
β	97.077 ± 0.009°
γ	90°
Cell volume	3265 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.02 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1376
Residual factor for significantly intense reflections	0.0922
Weighted residual factors for significantly intense reflections	0.2252
Weighted residual factors for all reflections included in the refinement	0.2501
Goodness-of-fit parameter for all reflections included in the refinement	0.951
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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