Crystallography Open Database

Information card for entry 1549250

Preview

Coordinates	1549250.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C103.75 H111.5 Cl15.5 N24
Calculated formula	C103.75 H111.5 Cl15.4999 N24
Title of publication	Computational Modelling of Solvent Effects in a Prolific Solvatomorphic Porous Organic Cage
Authors of publication	McMahon, David P.; Stephenson, Andrew; Chong, Samantha Y.; Little, Marc; Jones, James T. A.; Cooper, Andrew I.; Day, Graeme Matthew
Journal of publication	Faraday Discussions
Year of publication	2018
a	21.3987 ± 0.0016 Å
b	21.3987 ± 0.0016 Å
c	21.3164 ± 0.0018 Å
α	90°
β	90°
γ	120°
Cell volume	8453.2 ± 1.1 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	146
Hermann-Mauguin space group symbol	R 3
Hall space group symbol	R 3
Residual factor for all reflections	0.0973
Residual factor for significantly intense reflections	0.0912
Weighted residual factors for significantly intense reflections	0.2501
Weighted residual factors for all reflections included in the refinement	0.2591
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.6889 Å
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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