Crystallography Open Database

Information card for entry 7220373

7220372 << 7220373 >> 7220374

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Coordinates	7220373.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C98 H133 O8
Calculated formula	C98 H132.999 O8
Title of publication	Inclusion compounds of a borneol dumb-bell host with methylcyclohexanones and 2-butanols: structures and resolutions
Authors of publication	Batisai, Eustina; Nassimbeni, Luigi R.; Weber, Edwin
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	22
Pages of publication	4205
a	11.8542 ± 0.0004 Å
b	12.0125 ± 0.0004 Å
c	61.234 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	8719.6 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1167
Residual factor for significantly intense reflections	0.0637
Weighted residual factors for significantly intense reflections	0.1384
Weighted residual factors for all reflections included in the refinement	0.1617
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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