Crystallography Open Database

Information card for entry 1561448

Preview

Coordinates	1561448.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H26 Cl6 N6
Calculated formula	C40 H26 Cl6 N6
SMILES	ClC(Cl)Cl.ClC(Cl)Cl.n1n(nc2c1C1c3c(C2c2c1cccc2)cccc3)c1cc(n2nc3c(n2)C2c4c(cccc4)C3c3c2cccc3)ccc1
Title of publication	Non-stackable molecules assemble into porous crystals displaying concerted cavity-changing motions
Authors of publication	Kang, Taewon; Kim, Hongsik; Jeoung, Sungeun; Moon, Dohyun; Moon, Hoi Ri; Lee, Dongwhan
Journal of publication	Chemical Science
Year of publication	2021
a	11.6072 ± 0.0002 Å
b	11.69065 ± 0.00019 Å
c	15.3099 ± 0.0002 Å
α	100.114 ± 0.0013°
β	104.457 ± 0.0015°
γ	112.643 ± 0.0016°
Cell volume	1768.75 ± 0.06 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.055
Residual factor for significantly intense reflections	0.0523
Weighted residual factors for significantly intense reflections	0.1384
Weighted residual factors for all reflections included in the refinement	0.141
Goodness-of-fit parameter for all reflections included in the refinement	1.096
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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