Crystallography Open Database

Information card for entry 4026795

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Coordinates	4026795.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H68 N8 O4
Calculated formula	C45 H66 N8 O4
Title of publication	Dipyrrolylmethane-based Macrobicyclic Azacryptand: Synthesis, X-ray Structures, Conformational and Anion Binding Properties
Authors of publication	Tapas Guchhait; Ganesan Mani
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	10114 - 10121
a	25.823 ± 0.008 Å
b	25.671 ± 0.009 Å
c	26.199 ± 0.009 Å
α	90°
β	90°
γ	90°
Cell volume	17367 ± 10 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1356
Residual factor for significantly intense reflections	0.0694
Weighted residual factors for significantly intense reflections	0.1253
Weighted residual factors for all reflections included in the refinement	0.1467
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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