Crystallography Open Database

Information card for entry 7130422

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Coordinates	7130422.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H56 Cl2 N6
Calculated formula	C56 H56 Cl2 N6
Title of publication	Highly selective molecular sieving of cis- over trans-1,2-dichloroethene isomers
Authors of publication	liu, xin; Alimi, Lukman; Khashab, Niveen M.
Journal of publication	Chemical Communications
Year of publication	2022
a	17.7147 ± 0.0011 Å
b	5.4402 ± 0.0003 Å
c	25.128 ± 0.0015 Å
α	90°
β	97.604 ± 0.003°
γ	90°
Cell volume	2400.3 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1209
Residual factor for significantly intense reflections	0.059
Weighted residual factors for significantly intense reflections	0.1191
Weighted residual factors for all reflections included in the refinement	0.153
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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