Crystallography Open Database

Information card for entry 4027736

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Coordinates	4027736.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H72 Cl2 O6
Calculated formula	C55.001 H72.002 Cl2.002 O6
Title of publication	Macrocyclic Molecular Rotors with Bridged Steroidal Frameworks
Authors of publication	Dorota Czajkowska-Szczykowska; Braulio Rodríguez-Molina; Nancy E. Magaña-Vergara; Rosa Santillan; Jacek W. Morzycki; Miguel A. Garcia-Garibay
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	9970 - 9978
a	15.872 ± 0.0004 Å
b	6.902 ± 0.0001 Å
c	24.425 ± 0.0006 Å
α	90°
β	108.057 ± 0.001°
γ	90°
Cell volume	2543.94 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.1099
Residual factor for significantly intense reflections	0.0582
Weighted residual factors for significantly intense reflections	0.1356
Weighted residual factors for all reflections included in the refinement	0.1643
Goodness-of-fit parameter for all reflections included in the refinement	0.883
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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