Crystallography Open Database

Information card for entry 7134457

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Coordinates	7134457.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C93 H82 Cl2 O12
Calculated formula	C93 H82 Cl2 O12
Title of publication	Acyl migrations sensitive to supramolecular encapsulation
Authors of publication	Lagerna, Oleksandra; Shivanyuk, Alexander; Kienko, Tetyana; Shishkina, Svitlana V.; Lukin, Oleg; Fetyukhin, Volodymyr
Journal of publication	Chemical Communications
Year of publication	2025
Journal volume	61
Journal issue	47
Pages of publication	8500 - 8503
a	13.0383 ± 0.0004 Å
b	15.157 ± 0.0005 Å
c	20.5626 ± 0.0007 Å
α	82.547 ± 0.002°
β	78.926 ± 0.001°
γ	81.93 ± 0.001°
Cell volume	3926.3 ± 0.2 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 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	0.1048
Residual factor for significantly intense reflections	0.0657
Weighted residual factors for significantly intense reflections	0.1418
Weighted residual factors for all reflections included in the refinement	0.1636
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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