Crystallography Open Database

Information card for entry 4112953

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Coordinates	4112953.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C142.5 H194 Cl F3 N8 O24 S13
Calculated formula	C142.5 H188 Cl F3 N8 O24 S13
Title of publication	Simultaneous Freezing of Chirality and In-Out Conformation of a Macropentacyclic Cryptand by Protonation
Authors of publication	Clément Bonnot; Jean-Claude Chambron; Enrique Espinosa
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	11412 - 11413
a	22.6378 ± 0.0002 Å
b	18.6415 ± 0.0002 Å
c	37.3315 ± 0.0005 Å
α	90°
β	102.007 ± 0.001°
γ	90°
Cell volume	15409.3 ± 0.3 Å³
Cell temperature	115 ± 2 K
Ambient diffraction temperature	115 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2095
Residual factor for significantly intense reflections	0.0807
Weighted residual factors for significantly intense reflections	0.1808
Weighted residual factors for all reflections included in the refinement	0.2312
Goodness-of-fit parameter for all reflections included in the refinement	0.953
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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