Crystallography Open Database

Information card for entry 1543413

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Coordinates	1543413.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H32 Cu1.88 I1.88 N4 S3
Calculated formula	C45 H32 Cu1.8762 I1.8762 N4 S2.991
Title of publication	Isolation and evolution of labile sulfur allotropesviakinetic encapsulation in interactive porous networks
Authors of publication	Kitagawa, Hakuba; Ohtsu, Hiroyoshi; Cruz-Cabeza, Aurora J.; Kawano, Masaki
Journal of publication	IUCrJ
Year of publication	2016
Journal volume	3
Journal issue	4
a	26.7176 ± 0.0005 Å
b	26.7176 ± 0.0005 Å
c	7.1942 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	5135.4 ± 0.2 Å³
Cell temperature	250 ± 2 K
Ambient diffraction temperature	250 ± 2 K
Number of distinct elements	6
Space group number	81
Hermann-Mauguin space group symbol	P -4
Hall space group symbol	P -4
Residual factor for all reflections	0.0866
Residual factor for significantly intense reflections	0.0675
Weighted residual factors for significantly intense reflections	0.208
Weighted residual factors for all reflections included in the refinement	0.2346
Goodness-of-fit parameter for all reflections included in the refinement	1.013
Diffraction radiation wavelength	0.8 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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