Crystallography Open Database

Information card for entry 1549249

Preview

Coordinates	1549249.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C65 H69 Cl3 N12
Calculated formula	C65 H69 Cl3 N12
SMILES	ClC(Cl)Cl.N1=Cc2cc3cc(c2)/C=N/CCN=Cc2cc4cc(c2)C=NCCN=Cc2cc(cc(c2)C=NCCN=Cc2cc(cc(c2)C=NCCN=C4)C=NCCN=C3)C=NCC1.c1(ccccc1C)C.c1(C)ccccc1C
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	10.654 ± 0.003 Å
b	23.151 ± 0.006 Å
c	25.363 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	6256 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.1079
Residual factor for significantly intense reflections	0.0654
Weighted residual factors for significantly intense reflections	0.1399
Weighted residual factors for all reflections included in the refinement	0.1596
Goodness-of-fit parameter for all reflections included in the refinement	1.005
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.7749 Å
Diffraction radiation type	synchrotron
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.	1549249.cif