Crystallography Open Database

Information card for entry 1553655

Preview

Coordinates	1553655.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H84 N12
Calculated formula	C72 H84 N12
SMILES	c12cc3cc(c1)C=N[C@@H]1[C@@H](N=Cc4cc5cc(c4)C=N[C@@H]4[C@@H](N=Cc6cc(cc(c6)C=N[C@@H]6[C@@H](N=C2)CCCC6)C=N[C@@H]2CCCC[C@H]2N=Cc2cc(C=N[C@H]6[C@H](N=C3)CCCC6)cc(C=N[C@H]3[C@H](N=C5)CCCC3)c2)CCCC4)CCCC1
Title of publication	A solution-processable dissymmetric porous organic cage
Authors of publication	Slater, A. G.; Little, M. A.; Briggs, M. E.; Jelfs, K. E.; Cooper, A. I.
Journal of publication	Molecular Systems Design & Engineering
Year of publication	2018
Journal volume	3
Journal issue	1
Pages of publication	223
a	24.741 ± 0.005 Å
b	24.741 ± 0.005 Å
c	19.826 ± 0.004 Å
α	90°
β	90°
γ	120°
Cell volume	10510 ± 4 Å³
Cell temperature	400 ± 2 K
Ambient diffraction temperature	400 ± 2 K
Number of distinct elements	3
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0629
Residual factor for significantly intense reflections	0.0538
Weighted residual factors for significantly intense reflections	0.142
Weighted residual factors for all reflections included in the refinement	0.1513
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
235693 (current)	2019-11-24	cif/ Adding structures of 1553655, 1553656 via cif-deposit CGI script.	1553655.cif