Crystallography Open Database

Information card for entry 4033488

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Coordinates	4033488.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C124 H118 Cl30 N24 O12
Calculated formula	C124 H118 Cl30 N24 O12
Title of publication	Thermodynamics of Halide Binding to a Neutral Bambusuril in Water and Organic Solvents.
Authors of publication	Fiala, Tomas; Sleziakova, Kristina; Marsalek, Kamil; Salvadori, Karolina; Sindelar, Vladimir
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	4
Pages of publication	1903 - 1912
a	14.0083 ± 0.0012 Å
b	15.8585 ± 0.001 Å
c	18.1756 ± 0.0015 Å
α	98.852 ± 0.006°
β	110.605 ± 0.008°
γ	104.194 ± 0.006°
Cell volume	3533.4 ± 0.6 Å³
Cell temperature	119.9 K
Ambient diffraction temperature	119.9 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.288
Residual factor for significantly intense reflections	0.1364
Weighted residual factors for significantly intense reflections	0.332
Weighted residual factors for all reflections included in the refinement	0.4382
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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