Crystallography Open Database

Information card for entry 1577434

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Coordinates	1577434.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34.33 H11.67 F12 N3 O3.33
Calculated formula	C33 H9 F12 N3 O3
Title of publication	Increasing connectivity through self-complementarity enables permanent porosity in a halogen-bonded organic framework
Authors of publication	Moghadasnia, Michael P.; Evans, Hayden A.; Hippely, Adria S.; Sanchez Hernandez, J. Julian; Holm, Madilyn G.; Ponce, Gemma G.; Martin, Hannah R.; Mannina, Ronin P.; Eckstein, Brian J.; Klein, Ryan A.; Kumar, Praveen; Stern, Charlotte L.; Malliakas, Chris; Brown, Craig M.; McGuirk, C. Michael
Journal of publication	Chemical Science
Year of publication	2026
a	11.12 ± 0.0002 Å
b	19.7501 ± 0.0002 Å
c	19.9936 ± 0.0002 Å
α	60.415 ± 0.001°
β	83.535 ± 0.001°
γ	76.793 ± 0.001°
Cell volume	3717.54 ± 0.09 Å³
Cell temperature	100 ± 0.3 K
Ambient diffraction temperature	100 ± 0.3 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0993
Residual factor for significantly intense reflections	0.0908
Weighted residual factors for significantly intense reflections	0.2567
Weighted residual factors for all reflections included in the refinement	0.2689
Goodness-of-fit parameter for all reflections included in the refinement	1.158
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
306642 (current)	2026-06-25	cif/ Adding structures of 1577434 via cif-deposit CGI script.	1577434.cif