Crystallography Open Database

Information card for entry 4133676

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Coordinates	4133676.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	HCOF-2
Formula	C33 H26 N12 S2
Calculated formula	C33 H26 N12 S2
Title of publication	Topochemical Synthesis of Single-Crystalline Hydrogen-Bonded Cross-Linked Organic Frameworks and Their Guest-Induced Elastic Expansion.
Authors of publication	Jiang, Xuanfeng; Cui, Xunzhe; Duncan, Andrew J. E.; Li, Liang; Hughes, Russell P.; Staples, Richard J.; Alexandrov, Eugeny V.; Proserpio, Davide M.; Wu, Yuyang; Ke, Chenfeng
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	27
Pages of publication	10915 - 10923
a	21.0124 ± 0.0004 Å
b	35.3974 ± 0.0003 Å
c	42.5092 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	31617.7 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	70
Hermann-Mauguin space group symbol	F d d d :2
Hall space group symbol	-F 2uv 2vw
Residual factor for all reflections	0.1901
Residual factor for significantly intense reflections	0.183
Weighted residual factors for significantly intense reflections	0.4531
Weighted residual factors for all reflections included in the refinement	0.4665
Goodness-of-fit parameter for all reflections included in the refinement	2.152
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.61992 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
243413 (current)	2019-11-26	cif/ Adding structures of 4133676 via cif-deposit CGI script.	4133676.cif