Crystallography Open Database

Information card for entry 1549248

Preview

Coordinates	1549248.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H60 Cl2 N12
Calculated formula	C57 H60 Cl2 N12
SMILES	ClCCl.N1=Cc2cc3cc(c2)C=NCCN=Cc2cc4cc(c2)C=NCCN=Cc2cc(cc(c2)C=NCCN=C3)C=NCCN=Cc2cc(cc(c2)C=NCCN=C4)C=NCC1.c1(ccccc1C)C
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	16.565 ± 0.004 Å
b	10.745 ± 0.003 Å
c	31.067 ± 0.008 Å
α	90°
β	92.088 ± 0.006°
γ	90°
Cell volume	5526 ± 2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1869
Residual factor for significantly intense reflections	0.0958
Weighted residual factors for significantly intense reflections	0.2278
Weighted residual factors for all reflections included in the refinement	0.2865
Goodness-of-fit parameter for all reflections included in the refinement	0.986
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.6889 Å
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
207358 (current)	2018-04-16	cif/ Adding structures of 1549248, 1549249, 1549250, 1549251, 1549252 via cif-deposit CGI script.	1549248.cif